Volume 1225

Journal of Molecular Structure

Volume 1225

1

Synthesis, structural, molecular docking and spectroscopic studies of (E)-N'-(4-methoxybenzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide

Karrouchi, Khalid, BrandÃ¡n, Silvia A., Sert, Yusuf, Karbane, Miloud El, Radi, Smaail, Ferbinteanu, Marilena, Garcia, Yann, Ansar, M'hammed

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.66 MB

2021

2

Syntheses and characterizations of copper(II)-supramolecular coordination compounds with 2,2-dimethylglutarate and diamine derivatives

KÃ¶se Yaman, Pelin

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.45 MB

2021

3

Biosynthesis, characterization and photocatalytic activity of ZnO nanoparticles using extracts of Justicia spicigera for the degradation of methylene blue

Soto-Robles, C.A., Nava, O., Cornejo, L., Lugo-Medina, E., Vilchis-Nestor, A.R., Castro-BeltrÃ¡n, A., Luque, P.A.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.35 MB

2021

4

Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors

Cardoso, Wesley B., Mendanha, SebastiÃ£o A.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.66 MB

2021

5

Pyrene based Schiff bases: Synthesis, crystal structure, antibacterial and BSA binding studies

Srinivasan, Venkatesan, Khamrang, Themmila, Ponraj, Chairman, Saravanan, Dhandayutham, Yamini, Rekha, Bera, Soumen, Jhonsi, Mariadoss Asha

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.56 MB

2021

6

A new corrosion inhibitor for steel rebar in concrete: Synthesis, electrochemical and theoretical studies

Bellal, Youcef, Benghanem, Fatiha, Keraghel, Saida

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 4.75 MB

2021

7

Investigation of effective factors on antibacterial activity of Pillared-Layered MOFs

Soltani, Sajjad, Akhbari, Kamran, Phuruangrat, Anukorn

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.47 MB

2021

8

Novel bis-nitrile grafted [6]Helicenes through a photochemical pathway: Chiroptical and photophysical properties

Raouafi, Sondes, Asghar, Basim H., Aloui, Faouzi

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.88 MB

2021

9

Synthesis, Crystal structure and DFT studies of Polyfunctionalized Alkenes: A transition Metal-Free C(sp2)-H Sulfenylation of electron deficient Alkyne

Saroha, Mohit, Sindhu, Jayant, Kumar, Parvin, Khurana, J.M.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.58 MB

2021

10

Fabrication of metal incorporated polymer composite: An excellent antibacterial agent

Talukdar, Md Ikbal Ahmed, Ahamad, Irshad, Iqbal, Sajid, Malik, Manzoor Ahmad, Dar, Ovas Ahmad, Khursheed Akram, Md., Fatma, Tasneem, Hashmi, Athar Adil

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.20 MB

2021

11

Hydroxyapatite (HA)-based hybrid bionanocomposite hydrogels: Ciprofloxacin delivery, release kinetics and antibacterial activity

Alinavaz, Samira, Mahdavinia, Gholam Reza, Jafari, Hessam, Hazrati, Maryam, Akbari, Ali

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.57 MB

2021

12

Analysis of supramolecular self-assembly of two chromene derivatives: Synthesis, crystal structure, Hirshfeld surface, quantum computational and molecular docking studies

Mahesha,, Raveesha, T.C., Hema, M.K., Pampa, K.J., Chandrashekara, P.G., Mantelingu, K., Demappa, T., Lokanath, N.K.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 6.00 MB

2021

13

A new Pd(II)-Hydrazide-Triphenylphosphine complex: Synthesis, crystal structure, spectroscopic characterization and theoretical calculations

Dikmen, GÃ¶khan, Ãnver, Hakan

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.75 MB

2021

14

Design, synthesis and biological evaluation of oxime lacking Psammaplin inspired chemical libraries as anti-cancer agents

Kumar M, Srinivas Lavanya, Ali, Kasim, Chaturvedi, Priyank, Meena, Sanjeev, Datta, Dipak, Panda, Gautam

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.97 MB

2021

15

Design, click conventional and microwave syntheses, DNA binding, docking and anticancer studies of benzotriazole-1,2,3-triazole molecular hybrids with different pharmacophores

Alraqa, Shaya Yahya, Alharbi, Khalid, Aljuhani, Ateyatallah, Rezki, Nadjet, Aouad, Mohamed Reda, Ali, Imran

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.80 MB

2021

16

Growth, structural, spectral, optical and thermal studies of a novel third-order nonlinear optical single crystal: Piperazine-1,4-diium bis(2, 4-dichlorobenzoate)

Revathi Ambika, V., Jayalakshmi, D., Narendran, K., Athimoolam, S., Valan, M.F., Kamalarajan, P., Irshad Ahamed, J.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.45 MB

2021

17

X-Ray structure, Hirshfeld analysis and DFT studies of two new hits of triazolyl-indole bearing alkylsulfanyl moieties

Boraei, Ahmed T.A., Soliman, Saied M., Haukka, Matti, Barakat, Assem

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 4.29 MB

2021

18

Crystal structure determination, hirshfeld surface analysis and quantum computational studies of (3E,5E)-1-ethyl-3,5-bis (naphthalen-1-yl-methylidene) piperidin-4-one: A novel RORc inhibitor

V, Rajni Swamy, C, Ravikumar

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.83 MB

2021

19

Isolation, characterization, in vitro anticancer activity, dft calculations, molecular docking, bioactivity score, drug-likeness and admet studies of eight phytoconstituents from brown alga sargassum platycarpum

Abdelrheem, Doaa A., Rahman, Aziz A., Elsayed, Khaled N.M., Abd El-Mageed, H.R., Mohamed, Hussein S., Ahmed, Sayed A.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.93 MB

2021

20

Evaluation of structural, spectral, thermal and optical properties of an efficient centrosymmetric organic single crystal 2-[2-(4-diethylamino-phenyl)-vinyl]-1-methyl pyridinium tetrafluoroborate for nonlinear optical applications

Nivetha, K., Aravinth, K., Senthil, K., Kalainathan, S.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.57 MB

2021

21

Synthesis, thermogravimetric, and spectroscopic characterizations of three palladium metal(II) ofloxacin drug and amino acids mixed ligand complexes as advanced antimicrobial materials

Naglah, Ahmed M., Al-Omar, Mohamed A., Almehizia, Abdulrahman A., AlKahtani, Hamad M., Bhat, Mashooq A., Al-Shakliah, Nasser S., Belgacem, Kaouther, Majrashi, Badriah M., Refat, Moamen S., Adam, Abdel

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.58 MB

2021

22

Synthesis, in vitro and in silico studies of naphto-1,3-oxazin-3(2H)-one derivatives as promising inhibitors of cholinesterase and Î±-glucosidase

Boudebbous, Khawla, Boulebd, Houssem, Derabli, Chamseddine, Bendjeddou, Lamia, Bensouici, Chawki, Harakat, Dominique, Merazig, Hocine, Debache, Abdelmadjid

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.79 MB

2021

23

Microwave irradiated one pot, three component synthesis of a new series of hybrid coumarin based thiazoles: Antibacterial evaluation and molecular docking studies

Mamidala, Srikanth, Peddi, Sudhir Reddy, Aravilli, R Kowshik, Jilloju, Parameshwara Chary, Manga, Vijjulatha, Vedula, Rajeswar Rao

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.71 MB

2021

24

An inorganic-organic hydrogen cluster: Fluorescence response of the high efficient detection of Fe3+, OHâ and nitro explosives

Zhao, Yue, Guan, Qing Lin, Bai, Feng Ying, Xing, Yong Heng, Sun, Li Xian

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.73 MB

2021

25

Theoretical investigation of structure, anticancer activity and molecular docking of thiourea derivatives

Kirishnamaline, G., Magdaline, J. Daisy, Chithambarathanu, T., Aruldhas, D., Anuf, A. Ronaldo

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 4.48 MB

2021

26

Synthesis, experimental and computational study of a non-centrosymmetric material 3-methylbenzylammonium trioxonitrate

Gatfaoui, Sofian, Issaoui, Noureddine, Roisnel, Thierry, Marouani, Houda

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 5.01 MB

2021

27

Studies of structural and electrical properties of lead-free ceramic: Bi(Ba0.25Ti0.25Fe0.5)O3

Purohit, Varsa, Choudhary, R N P

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.57 MB

2021

28

Synthesis, physicochemical and vibrational spectral properties of 2âpyridone and 2âaminopyridine derivatives: An experimental and theoretical study

Keshk, Reda M., Garavelli, Marco, ElâTahawy, Mohsen M.T.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.38 MB

2021

29

A new praseodymium-based coordination polymers with 1,10-phenantroline and glutarate ligands: Synthesis, crystal structure and luminescent properties

Maouche, Roza, Belaid, Sabrina, Benmerad, Belkacem, Bouacida, Sofiane, Daiguebonne, Carole, Suffren, Yan, Guillou, Olivier

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.74 MB

2021

30

Four new coordination complexes prepared for the degradation of methyl violent dye based on flexible dicarboxylate and different N-donor coligands

Lu, Lu, Wang, Jun, Shi, Chunyue, Jiang, Xiaodi, Sun, Yanchun, Wu, Weiping, Hu, Wuxin

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.29 MB

2021

31

Experimental and theoretical corroboration of antimicrobial and anticancer activities of two pseudohalides induced structurally diverse Cd (II)-Salen complexes

Majumdar, Dhrubajyoti, Philip, Jessica Elizabeth, Das, Sourav, Kundu, Bidyut Kumar, Saini, Reena V., Chandan, Gourav, Bankura, Kalipada, Mishra, Dipankar

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 5.61 MB

2021

32

Synthesis, characterization and computational study on potential inhibitory action of novel azo imidazole derivatives against COVID-19 main protease (Mpro: 6LU7)

Chhetri, Abhijit, Chettri, Sailesh, Rai, Pranesh, Mishra, Dipu Kumar, Sinha, Biswajit, Brahman, Dhiraj

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.71 MB

2021

33

Structurally characterized new alkyl- and alkenyl-gallium peroxides having interesting structural motifs

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.48 MB

2021

34

Synthesis, characterization and crystal structure determination of aluminum hydride complexes of N, Nâ²- Di(isopropyl)ethylenediamine ligand

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.51 MB

2021

35

Structure-property correlation in gallic acid and 4-cyanopyridine cocrystal and binding studies with drug efflux pump in bacteria

Goswami, Shyam, Ghosh, Arabinda, Borah, Karmajyoti, Mahanta, Anupam, Guha, Ankur K, Bora, Sanchay J

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.45 MB

2021

36

In situ synthesis of ZnO nanoparticles in poly(vinyl alcohol) membranes and its use in separation of acetone/water mixtures via pervaporation

Åahin, Merve Olukman, ÅanlÄ±, Oya

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.12 MB

2021

37

New carbazole-based organic dyes with different acceptors for dye-sensitized solar cells: Synthesis, characterization, dssc fabrications and density functional theory studies

Abusaif, Moustafa S., Fathy, M., Abu-Saied, M.A., Elhenawy, Ahmed A., Kashyout, A.B., Selim, Mohamed R., Ammar, Yousry A.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.31 MB

2021

38

Thermoluminescence study and evaluation of trapping parameters CaTiO3: RE (RE=Eu3+, Dy3+) phosphor for TLD applications

Kadam, A.R., Mishra, Girish C., Dhoble, S.J.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.13 MB

2021

39

Wound dressing properties of functionalized environmentally biopolymer loaded with selenium nanoparticles

Ahmed, M.K., Moydeen, A. Meera, Ismail, A.M., El-Naggar, Mehrez E., Menazea, A.A., El-Newehy, Mohamed H.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.89 MB

2021

40

Effects of lateral methyl and terminal substituents on thermal, mesomorphic and optical properties of azo-ester mesogens

Sardon, Siti Nur Fadhilah, Rahman, Nor Mas Mira A., Karim, Md. Rabiul, Zahid, N. Idayu, Salleh, Noordini M.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.75 MB

2021

41

Four-component, oneâpot synthesis of (E)-N-benzylidene-3-(benzylthio)-5-(3,5-dimethyl-1H-pyrazol-1-yl)-4H-1,2,4-triazol-4-amines and their DNA binding and molecular docking studies

Jilloju, Parameshwara Chary, Shyam, Perugu, Sanjeev, Ananthula, Vedula, Rajeswar Rao

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.22 MB

2021

42

Azo ligand as new corrosion inhibitor for copper metal: Spectral, thermal studies and electrical conductivity of its novel transition metal complexes

Mandour, Howida S., Abouel-Enein, Saeyda A., Morsi, Reham M.M., Khorshed, Lobna A.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.76 MB

2021

43

Hydroxyphenylamine phosphonate derivatives: Synthesis, X-ray crystallographic analysis, and evaluation of theirs anti-Alzheimer effects and antioxidant activities

Zaout, Samiya, Chafaa, Salah, Hellal, Abdelkader, Boukhemis, Ouafa, Khattabi, Latifa, Merazig, Hocine, Chafai, Nadjib, Bensouici, Chawki, Bendjeddou, Lamia

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.85 MB

2021

44

Design, stereoselective synthesis, computational studies and cholinesterase inhibitory activity of novel spiropyrrolidinoquinoxaline tethered indole hybrid heterocycle

Arumugam, Natarajan, Almansour, Abdulrahman I., Kumar, Raju Suresh, Yeswanthkumar, Santhakumar, Padmanaban, Ramanathan, Arun, Yuvaraj, KansÄ±z, Sevgi, Dege, Necmi, Manohar, Thota Sai, Venketesh, S.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.10 MB

2021

45

Preparation of antibacterial film-based biopolymer embedded with vanadium oxide nanoparticles using one-pot laser ablation

Menazea, A.A., El-Newehy, Mohamed H., Thamer, Badr M., El-Naggar, Mehrez E.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.42 MB

2021

46

Pd(II) complexes with ONN pincer ligand: Tailored synthesis, characterization, DFT, and catalytic activity toward the Suzuki-Miyaura reaction

Shukla, Satyendra Nath, Gaur, Pratiksha, Bagri, Sanjay Singh, Mehrotra, Ripul, Chaurasia, Bhaskar, Raidas, Mohan Lal

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.53 MB

2021

47

Synthesis, characterization, anti-proliferative activity and chemistry computation of DFT theoretical methods of hydrazine-based Schiff bases derived from methyl acetoacetate and Î±-hydroxyacetophenone

Parvarinezhad, Sakineh, Salehi, Mehdi

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.75 MB

2021

48

Identify of promising isoquinolone JNK1 inhibitors by combined application of 3D-QSAR, molecular docking and molecular dynamics simulation approaches

Wang, Jiaolong, Chen, Wenwen, Zhong, Hong, Luo, Yong, Zhang, Lilin, He, Lin, Wu, Chunjie, Li, Liang

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 4.58 MB

2021

49

Spectroscopic, quantum chemical, hydrogen bonding, reduced density gradient analysis and anti-inflammatory activity study on piper amide alkaloid piperine and wisanine

Priscilla, J., Arul Dhas, D., Hubert Joe, I., Balachandran, S.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 4.26 MB

2021

50

Evaluation of Amaryllidaceae alkaloids as inhibitors of human acetylcholinesterase by QSAR analysis and molecular docking

LÃ³pez, AndrÃ©s Felipe Flor, MartÃnez, Oscar Marino Mosquera, HernÃ¡ndez, HÃ©ctor F. CortÃ©s

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.08 MB

2021

51

Theoretical and matrix isolation studies of infrared spectra of the H2COâââHF hydrogen-bonded complex

Asfin, R.E., Bulychev, V.P., Buturlimova, M.V., Tokhadze, K.G.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1014 KB

2021

52

Synthesis, characterization and antibacterial activity of [Zn(formato)2(4,4â²-bipy)] complex

Ye, Xiaomei, Wang, Dongming, Yuan, Kangrui, Dong, Yiping, Chen, Zhi, Huang, Chaobo, Yu, Zhiqiang, Wu, Dudu

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.19 MB

2021

53

A new mixed-ligand lanthanum(III) complex with salicylic acid and 1,10-phenanthroline: Synthesis, characterization, antibacterial activity, and underlying mechanism

Gao, Sijia, Huang, Mujie, Sun, Zhe, Li, Danping, Xie, Changjian, Feng, Ling, Liu, Shuo, Zheng, Kang, Pang, Qiuxiang

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.97 MB

2021

54

Killing effects of Candida albicans through alteration of cellular morphology and growth metabolism using Tris-NHC ligand coordinated to AgI and CuI

Dileepan, A.G. Bharathi, Ganeshkumar, A., Ranjith, R., Maruthamuthu, D., Rajaram, R., Rajam, Shameela

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.31 MB

2021

55

Synthesis and characterization of Poly (ortho-aminophenol-co-para-toluidine) and its application as semiconductor thin film

Zoromba, M.Sh., Abdel-Aziz, M.H., Bassyouni, M., Attar, A., Al-Hossainy, A.F.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.25 MB

2021

56

Synthesis, X-ray crystallography, vibrational spectroscopy, thermal and DFT studies of (E)-6-(4-methylstyryl)-4,5-dihydropyridazin-3(2H)-one

Daoui, Said, Baydere, Cemile, Akman, Feride, Kalai, Fouad El, Mahi, Lhassane, Dege, Necmi, Topcu, YÄ±ldÄ±ray, Karrouchi, Khalid, Benchat, Noureddine

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.42 MB

2021

57

Crystallographic and theoretical interpretation of supramolecular architecture in a new salt hydrate of DL-Tartaric acid and Dimethylamine (DLTA-DA)

Likhitha, U., Narayana, B., Sarojini, B.K., Madan Kumar, S., Karthick, T.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.83 MB

2021

58

Detailed structural study of cyclic anticancer drug Lorlatinib: spectroscopic and stereostructure investigation (IR, ECD and NMR) using density functional theory approach

Jiang, Shitian, Jin, Yingxue, Yan, Rui, Wang, Zhiqiang

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.07 MB

2021

59

Studies of crystal growth, structural, spectral and optical properties of solution grown 2-phenylethylaminium p-nitrophenolate monohydrate single crystals for efficient nonlinear optical applications

Rajasekar, G., Maheshwaran, G., Sowmya, N. Swarna, Bhaskaran, A., Kumar, R. Mohan, Jayavijayan, S., Kumar, M. Krishna, Sudhahar, S.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.99 MB

2021

60

Cobalt complexes of the non-steroidal anti-inflammatory drug indomethacin: Synthesis and structural studies

Nnabuike, Ginikachukwu G., Salunke-Gawali, Sunita, Patil, Archana S., Butcher, Ray J., Obaleye, Joshua A.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.81 MB

2021

61

Synthesis, characterization and cytotoxic activity evaluation of 4-(1,2,3-triazol-1-yl) salicylic acid derivatives

RÃos-MalvÃ¡ez, Zita G., Cano-Herrera, Ma-Angeles, DÃ¡vila-Becerril, Juan Carlos, MondragÃ³n-SolÃ³rzano, Gustavo, RamÃrez-Apan, MarÃa Teresa, Morales-Morales, David, Barroso-Flores, JoaquÃn, Santil

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.06 MB

2021

62

Conformer selective monohydrated clusters of 1,2,3,4 âtetrahydroisoquinoline in S0: I-Potential energy surface studies, vibrational signatures and NBO analysis

Das, Santu, Chakraborty, Abhijit

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 5.38 MB

2021

63

One pot three component solvent free synthesis of N-substituted tetrazoles using RuO2 /MMT catalyst

Pawar, Hari R., Chikate, Rajeev C.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.27 MB

2021

64

Molecular structure of 1,2-diethyldiaziridine studied by gas electron diffraction supported by quantum chemistry calculations

Marochkin, Ilya I., Kuznetsov, Vladimir V., Li, Zhidong, Rykov, Anatolii N., Makhova, Nina N., Shishkov, Igor F.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.10 MB

2021

65

Synthesis, antibacterial evaluation, crystal structure and molecular interactions analysis of new 6-Bromo-2âchloroâ3-butylquinazolin-4(3H)-one

ouerghi, Oussama, Geesi, Mohammed H., Kaiba, Abdellah, Anouar, El Hassane, Al-Tamimi, Abdul-Malek S., Guionneau, Philippe, Ibnouf, Elmutasim O, Azzallou, Rachid, Bakht, Md Afroz, Riadi, Yassine

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.26 MB

2021

66

The structural and optical properties of ZnO:Sn nanostructured films by MW-CBD

Aksay, S., Pehlivanoglu, S. Aksoy, Hurma, T.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.28 MB

2021

67

Experimental and theoretical investigations of acid sensing properties of pyrazino[2,3-g]quinoxaline derivatives

Vishwakarma, Vinod Kumar, Adupa, Vasista, Anki Reddy, K., Ammathnadu Sudhakar, Achalkumar

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.28 MB

2021

68

Thermoluminescence study of sodium aluminosilicate phosphors

Ovhal, Digambar A., Chopra, Vibha, Dhoble, N.S., Dhoble, S.J.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.00 MB

2021

69

Novel Cu2+ and Zn2+ nanocomplexes drug based on hydrazone ligand bearings chromone and triazine moieties: Structural, spectral, DFT, molecular docking and cytotoxic studies

Fouad, R., Adly, Omima M.I.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 5.08 MB

2021

70

Mechanism evaluation of the interactions between eight flavonoids and Î³-globulin based on multi-spectroscopy

Li, Xiangrong, Wang, Xuezhen, Liu, Hongyi, Peng, Yanru, Yan, Yunhui, Ni, Tianjun

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 5.98 MB

2021

71

Experimental investigation of structural, surface, optical and electrical properties of gallium sesquioxide doped tausonite compounds

Saravanan, G., Ramachandran, K., Gajendiran, J., Gnanam, S.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 4.08 MB

2021

72

Derivation of an accurate geometry of 2-fluoroaniline from rotational spectroscopy and computational chemistry

Poonia, Tamanna, Silva, Weslley G.D.P., van Wijngaarden, Jennifer

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 912 KB

2021

73

New monomeric mixed-ligand complex of iron(III)-3-chloropyridine: Synthesis, structure, luminescence, electrochemical and magnetic properties

Sundaram, Ganeshraja Ayyakannu, Vaithinathan, Karthikeyan, Anbalagan, Krishnamoorthy

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.73 MB

2021

74

Linear and nonlinear optical properties of innovative synthesis of nickel nanoparticles in polystyrene matrix as a new optical system

Abomostafa, H.M.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.44 MB

2021

75

Synthesis, crystal structure, spectroscopic study and Hirshfeld surface analysis of [Ni(C6H8N2)3]Cl2.2(H2O) (1)

Jbali, W., Selmi, W., Jouffret, L., Marzouki, R., Zid, M.F.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.67 MB

2021

76

Synthesis, crystal structure and solid-state properties of 4-(3-nitrophenylamino)-4-methylpentan-2-one picrate (3NAP): An efficient cocrystal for Ï(3) optics

Shalini, D., Vinothkumar, P., Sathyamoorthy, K., Muralimanohar, P., Hegde, Tejaswi Ashok, Vinitha, G., Mohapatra, Manoj, Murugasen, Priya

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.17 MB

2021

77

Investigation of structural, morphological, optical and electrical properties of Co/Ni co-doped ZnO thin films

Guermat, Noubeil, Daranfed, Warda, Bouchama, Idris, Bouarissa, Nadir

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.43 MB

2021

78

Structural characterization, computational, charge density studies of 2-chloro-3-(2â-methoxy)-5,5-dimethyl-2-cyclohexenone

Sreenatha, N.R., Jeevan Chakravarthy, A.S., Lakshminarayana, B.N., Hariprasad, S.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.93 MB

2021

79

Cobalt(III) complex of substituted nalidixic acid: Synthesis, characterization (IR, UV, EPR), single crystal X-ray, antimicrobial activity, Hirshfeld surface analysis and molecular docking

Aycan, TuÄba, ÃztÃ¼rk, Filiz, Demir, Serkan, Ãzdemir, NilgÃ¼n, PaÅaoÄlu, HÃ¼meyra

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.46 MB

2021

80

Costus speciosus koen leaf extract assisted cs-znx (XÂ =Â O or S) nanomaterials: Synthesis, characterization and photocatalytic degradation of rr 120 dye under uv and direct sunlight

Ravikumar, S., Pandiyan, V., Alam, Manawwer, Ahmad, Naushad, Nithya, V., Krishnakumar, Balu, Sobral, Abilio J.F.N.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.00 MB

2021

81

Development of novel conductive copolymer based on furan with improved solubility and thermal properties

Kherroub, Djamal Eddine, Bouhadjar, Larbi, Medjahdi, Malika

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.85 MB

2021

82

Coordination behavior of succinylsulfathiazole â Crystal structure of [Cu(SST).(Pyridine)3.H2O]n, DNA interaction and cytotoxic studies

Chaudhary, Kaushik P., Patel, Urmila H., Pandya, Sachin B., Socha, Bhavesh N., Padariya, Taruna J., Alalawy, Mohammed Dawood, Chavda, Bhavin R., Patel, R.H., Patel, Nikita J., Bhatt, Bhupesh S.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.36 MB

2021

83

Strategy for the vibrational circular dichroism study of a glycosylflavonoid evaluated as its peracetate. The case of bioactive 7-O-Î²-D-glucopyranosylchrysin

Quevedo-Tinoco, Lirenny, RodrÃguez-GarcÃa, Gabriela, del RÃo, Rosa E., Talero, Elena, Motilva, Virginia, Cerda-GarcÃa-Rojas, Carlos M., Joseph-Nathan, Pedro, GÃ³mez-Hurtado, Mario A.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.31 MB

2021

84

Preparation and catalytic evaluation of a palladium catalyst deposited over modified clinoptilolite (Pd@MCP) for chemoselective N-formylation and N-acylation of amines

Amirsoleimani, Mina, Khalilzadeh, Mohammad A., Zareyee, Daryoush

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.54 MB

2021

85

Synthesis of calix[4]arenes bearing thiosemicarbazone moieties with naphthalene groups: Highly selective turn off/on fluorescent sensor for Cu(II) recognition.

Quiroga-Campano, Cinthia, GÃ³mez-Machuca, Horacio, Moris, Silvana, Pessoa-Mahana, Hernan, Jullian, Carolina, Saitz, Claudio

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.26 MB

2021

86

Synthesis and comprehensive spectroscopic (X-ray, NMR, FTIR, UVâVis),Â quantum chemical and molecular docking investigation of 3-acetyl-4âhydroxyâ2-oxo-2H-chromen-7-yl acetate

MilanoviÄ, Å½iko B., DimiÄ, DuÅ¡an S., AvdoviÄ, Edina H., MilenkoviÄ, Dejan A., MarkoviÄ, Jasmina DimitriÄ, KlisuriÄ, Olivera R., TrifunoviÄ, SreÄko R., MarkoviÄ, Zoran S.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.62 MB

2021

87

Investigation on water soluble copper(II) mono-anionic glutamate complexes with planar aromatic ligands: synthesis, crystal structures, biomacromolecular interactions and radical scavenging activities

Ä°nci, Duygu, AydÄ±n, Rahmiye, Zorlu, Yunus

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.13 MB

2021

88

Editorial Board

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 849 KB

2021

89

Synthesis, characterization, X-ray structure and in vitro antifungal activity of triphenyltin complexes based on pyrazole dicarboxylic acid derivatives

Dahmani, Mohammed, Et-Touhami, Abdelkader, Yahyi, Abderrahmane, Harit, Tarik, Eddike, Driss, Tillard, Monique, Benabbes, Redouane

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 56 KB

2021

90

Two luminescent Ni(II) coordination polymers for sensing of iron(III) ions/benzaldehyde and photocatalytic degradation of methylene blue under UV irradiation

Lyu, Kun, Wei, Ying-Li, Li, Yue-Hua, Cui, Guang-Hua

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.96 MB

2021

91

Synthesis, characterization and in silico screening of potential biological activity of 17Î±-ethynyl-3Î², 17Î², 19-trihydroxyandrost-5-en acetylated derivatives

Ochoa, Ma. Eugenia, FarfÃ¡n, Norberto, Labra-VÃ¡zquez, Pablo, Soto-Castro, Delia, Santillan, Rosa

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.81 MB

2021

92

Ligand structure-driven self-assembly of Zn(NCS)2 with a carbohydrazone ligand: A possible intermediate towards a [2Â ÃÂ 2] metallic grid

Mahmoudi, Ghodrat, Zangrando, Ennio, Frontera, Antonio, Safin, Damir A.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 2.60 MB

2021

93

Investigating differences and similarities between two new abiraterone polymorphs and its hydrochloride salt monohydrate

TrzciÅska, K., Åaszcz, M., Kuziak, K., Stolarczyk, E.U.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 3.79 MB

2021

94

A novel fluorescent sensor for fast and highly selective turn-off detection of Fe3+ in water and pharmaceutical samples using synthesized azopyrazole-benzenesulfonamide derivative

Sayed, A., Othman, Ismail M.M., Hamam, M., Gomaa, H., Gadallah, Mohamed I., Mostfa, M.A., Ali, Hassan Refat H., Emran, Mohammed Y., Abdel-Hakim, Mohamed, Mahross, M.H.

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 1.96 MB

2021

95

Photophysical property and thermal stability of a simple protonated hydrogen bonding complex: 3-Amino-5-nitro-[2,1]benzoisothiazole-p-toluenesulfonate

Battula, Himabindu, SD, Anwarhussaini, Nahata, Smriti Arvind, Patnaik, Lipi Deepaakshi, Ranga, Santosh, Jayanty, Subbalakshmi

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 4.02 MB

2021

96

Trends in two dimensional correlation spectroscopy. Selected contributions presented at the 10th international symposium on two dimensional correlation spectroscopy (2DCOS-10) â Changchun (China)

Wu, Yuqing, Fausto, Rui

Journal:

Journal of Molecular Structure

Year:

2021

File:

PDF, 583 KB

2021

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