Volume 1139

Journal of Molecular Structure

Volume 1139

1

Phenylacetic acid co-crystals with acridine, caffeine, isonicotinamide and nicotinamide: Crystal structures, thermal analysis, FTIR spectroscopy and Hirshfeld surface analysis

Amombo Noa, Francoise M., Jacobs, Ayesha

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 3.24 MB

english, 2017

2

Synthesis, characterization, and in vitro evaluation and in silico molecular docking of thiourea derivatives incorporating 4-(trifluoromethyl)phenyl moiety

Qiao, Lei, Huang, Jie, Hu, Wei, Zhang, Yu, Guo, Jiajia, Cao, Wenli, Miao, Kanghua, Qin, Baofu, Song, Jirong

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 3.83 MB

english, 2017

3

Crystal structures of seven molecular salts derived from benzylamine and organic acidic components

Wen, Xianhong, Jin, Xiunan, Lv, Chengcai, Jin, Shouwen, Zheng, Xiuqing, Liu, Bin, Wang, Daqi, Guo, Ming, Xu, Weiqiang

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 2.37 MB

english, 2017

4

Synthesis, characterization, Hirshfeld surface analysis and antioxidant activity of a novel organic-inorganic hybrid material 1-methylpiperazine-1,4-diium bis(nitrate)

Gatfaoui, Sofian, Mezni, Ali, Roisnel, Thierry, Marouani, Houda

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 3.90 MB

english, 2017

5

Experimental and theoretical IR study of methyl thioglycolate, CH 3 OC(O)CH 2 SH, in different phases: Evidence of a dimer formation

Bava, Yanina B., Tamone, Luciana M., Juncal, Luciana C., Seng, Samantha, Tobón, Yeny A., Sobanska, Sophie, Picone, A. Lorena, Romano, Rosana M.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 2.91 MB

english, 2017

6

Microwave assisted synthesis of bithiophene based donor-acceptor-donor oligomers and their optoelectronic performances

Bathula, Chinna, Buruga, Kezia, Lee, Sang Kyu, Khazi, Imtiyaz Ahmed M., Kang, Youngjong

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 995 KB

english, 2017

7

Combined 3D-QSAR and molecular docking study on 7,8-dialkyl-1,3-diaminopyrrolo-[3,2-f] Quinazoline series compounds to understand the binding mechanism of DHFR inhibitors

Aouidate, Adnane, Ghaleb, Adib, Ghamali, Mounir, Chtita, Samir, Choukrad, M'barek, Sbai, Abdelouahid, Bouachrine, Mohammed, Lakhlifi, Tahar

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.98 MB

english, 2017

8

Understanding the enhanced photoelectrochemical activity of Ta doped hematite

Li, Huicheng, Niu, Dongfang, Liu, Deying, Huang, Wenjiao, Zhang, Xinsheng

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 2.50 MB

english, 2017

9

MP4 study of the multimode coupling in protonated water dimer

Pitsevich, G., Malevich, A., Kozlovskaya, E., Shalamberidze, E., Doroshenko, I., Pogorelov, V., Mahnach, E., Sapeshko, V., Balevicius, V.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.83 MB

english, 2017

10

A theoretical view on FeO 2 + -mediated H H bond activation

Chen, Xiao Xia, Si, Yu Bing, Xie, Bin, Wang, Yong Cheng

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.75 MB

english, 2017

11

On the isomers of pyridine-4-carboxaldoxime and its nitrate salt, X-ray crystal structure and quantum chemical calculations

Soliman, Saied M., Albering, Jörg, Abu-Youssef, Morsy A.M.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 4.73 MB

english, 2017

12

A kinetic study of xanthohumol cyclization to isoxanthohumol – A role of water

Kamiński, Daniel M., Gawęda, Karolina, Arczewska, Marta, Senczyna, Bogusław, Gagoś, Mariusz

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.33 MB

english, 2017

13

Red/blue shifting hydrogen bonds in acetonitrile-dimethyl sulphoxide solutions: FTIR and theoretical studies

Kannan, P.P., Karthick, N.K., Mahendraprabu, A., Shanmugam, R., Elangovan, A., Arivazhagan, G.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.98 MB

english, 2017

14

Synthesis, spectroscopic, DFT and optoelectronic studies of 2-benzylidene-3-hydroxy -1-(5,6-diphenyl-1,2,4-triazine-3-yl)hydrazine metal complexes

Taha, A., Farag, A.A.M., Adly, O.M.I., Roushdy, N., Shebl, Magdy, Ahmed, H.M.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 2.60 MB

english, 2017

15

Synthesis, structure and luminescent properties of halogenated isophthalic acid-directed frameworks in virtue of flexible and semiflexible N-containing ligands

Pan, Yong-Mei, Dong, Bao-Xia, Tang, Meng, Wu, Yi-Chen, Bu, Fan-Yan, Liu, Wen-Long, Teng, Yun-Lei

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 3.23 MB

english, 2017

16

Synthesis, spectroscopic studies, DFT calculations, electrochemical evaluation, BSA binding and molecular docking of an aroylhydrazone -based cis -dioxido Mo(VI) complex

Mohamadi, Maryam, Faghih-Mirzaei, Ehsan, Ebrahimipour, S. Yousef, Sheikhshoaie, Iran, Haase, Wolfgang, Foro, Sabine

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 2.52 MB

english, 2017

17

Prediction of the relative probability and the kinetic parameters of bonds breakage in the molecules of palladium MOCVD precursors

Krasnov, Pavel O., Mikhaleva, Natalia S., Kuzubov, Aleksander A., Nikolaeva, Natalia S., Zharkova, Galina I., Sheludyakova, Lilia A., Morozova, Natalya B., Basova, Tamara V.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.87 MB

english, 2017

18

New 1,3,4-thiadiazole compounds including pyrazine moiety: Synthesis, structural properties and antimicrobial features

Gür, Mahmut, Şener, Nesrin, Muğlu, Halit, Çavuş, M. Serdar, Özkan, Osman Emre, Kandemirli, Fatma, Şener, İzzet

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 522 KB

english, 2017

19

Three pyridyl modified Cu(II)/Cd(II)-diphosphonates: Syntheses, crystal structures and properties

Ma, Kui-Rong, Cao, Li, Cong, Ming-Hui, Kan, Yu-He, Li, Rong-Qing

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 3.48 MB

english, 2017

20

Structural, spectroscopic (FT-IR, NMR, UV–visible), nonlinear optical (NLO), cytotoxic and molecular docking studies of 4-nitro-isonitrosoacetophenone (ninapH) by DFT method

Kucuk, Ilhan, Kaya, Yunus, Kaya, A. Asli

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 2.10 MB

english, 2017

21

Unusual saccharin-N,O (carbonyl) coordination in mixed-ligand copper(II) complexes: Synthesis, X-ray crystallography and biological activity

Mokhtaruddin, Nur Shuhada Mohd, Yusof, Enis Nadia Md, Ravoof, Thahira B.S.A., Tiekink, Edward R.T., Veerakumarasivam, Abhi, Tahir, Mohamed Ibrahim Mohamed

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.47 MB

english, 2017

22

Investigation on molecular interactions of binary mixtures of isobutanol with 1-alkanols (C 1 – C 6 ) at different temperatures. Application of the Peng–Robinson–Stryjek–Vera (PSRV) equation of state (EOS)

Khanlarzadeh, K., Iloukhani, H., Soleimani, M.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 502 KB

english, 2017

23

Synthesis, structural, catecholase, tyrosinase and DFT studies of pyrazoloquinoxaline derivatives

Bouanane, Zohra, Bounekhel, Mahmoud, Elkolli, Meriem, Abrigach, Farid, Khoutoul, Mohamed, Bouyala, Rabab, Touzani, Rachid, Hellal, Abdelkader

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 2.17 MB

english, 2017

24

Synthesis, structural characterization and evaluation of catalytic and antimicrobial properties of new mononuclear Ag(I), Mn(II), Cu(II) and Pt(IV) complexes

Ali, Omyma A.M., Abd El –Wahab, Zeinab H., Ismail, Basmh A.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 2.98 MB

english, 2017

25

Structural investigation, spectroscopic and energy level studies of Schiff base: 2-[(3′- N -salicylidenephenyl)benzimidazole] using experimental and DFT methods

Suman, G.R., Bubbly, S.G., Gudennavar, S.B., Muthu, S., Roopashree, B., Gayatri, V., Nanje Gowda, N.M.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.69 MB

english, 2017

26

New silver(I) complex with diazafluorene based ligand: Synthesis, characterization, investigation of in vitro DNA binding and antimicrobial studies

Movahedi, Elaheh, Rezvani, Ali Reza

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 3.12 MB

english, 2017

27

Optical properties of novel environmentally benign biologically active ferrocenyl substituted chromophores: A detailed insight via experimental and theoretical approach

Khan, Salman A., Asiri, Abdullah M., Al-Ghamdi, Najat Saeed M., Zayed, Mohie E.M., Sharma, Kamlesh, Parveen, Humaira

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.96 MB

english, 2017

28

Synthesis and supramolecular self-assembly of thioxothiazolidinone derivatives driven by H-bonding and diverse π–hole interactions: A combined experimental and theoretical analysis

Andleeb, Hina, Khan, Imtiaz, Bauzá, Antonio, Tahir, Muhammad Nawaz, Simpson, Jim, Hameed, Shahid, Frontera, Antonio

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 3.46 MB

english, 2017

29

Experimental and theoretical studies of the molecular structure of 7-Methyl-3-[(3-methyl-3-mesityl-cyclobutyl]-5-phenyl-5 H -thiazolo[3,2-α]pyrimidine-6-carboxylic acid ethyl ester

Acar, Betül, Yilmaz, Ibrahim, Çalışkan, Nezihe, Cukurovali, Alaaddin

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.69 MB

english, 2017

30

Synthesis, XRD and spectroscopic characterization of pharmacologically active Cu(II) and Zn(II) complexes

Gull, Parveez, Hashmi, Athar Adil

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 470 KB

english, 2017

31

Synthesis, structural, optical band gap and biological studies on iron (III), nickel (II), zinc (II) and mercury (II) complexes of benzyl α-monoxime pyridyl thiosemicarbazone

Bedier, R.A., Yousef, T.A., Abu El-Reash, G.M., El-Gammal, O.A.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 2.97 MB

english, 2017

32

Terahertz mechanical vibrations in lysozyme: Raman spectroscopy vs modal analysis

Carpinteri, Alberto, Lacidogna, Giuseppe, Piana, Gianfranco, Bassani, Andrea

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.66 MB

english, 2017

33

Diastereoselective synthesis and molecular docking studies of novel fused tetrahydropyridine derivatives as new inhibitors of HIV protease

Mohammadi, Ali A., Taheri, Salman, Amouzegar, Ali, Ahdenov, Reza, Halvagar, Mohammad Reza, Sadr, Ahmad Shahir

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 2.43 MB

english, 2017

34

Synthesis, crystal structure analysis and DFT studies of 3a,8a-Dihydroxy-2-thioxo-2,3,3a,8a-tetrahydroindeno[1,2- d ]imidazol-8(1 H )-one

Ramarajan, D., Tamilarasan, K., Sudha, S.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.74 MB

english, 2017

35

Nonlinear optical studies and structure-activity relationship of chalcone derivatives with in silico insights

Kar, Swayamsiddha, Adithya, K.S., Shankar, Pruthvik, Jagadeesh Babu, N., Srivastava, Sailesh, Nageswara Rao, G.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 908 KB

english, 2017

36

Synthesis, characterization, and antibacterial activities of ZnLaFe 2 O 4 /NiTiO 3 nanocomposite

Sobhani-Nasab, Ali, Zahraei, Zohreh, Akbari, Maryam, Maddahfar, Mahnaz, Hosseinpour-Mashkani, S. Mostafa

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 3.26 MB

english, 2017

37

Binding of carbendazim to bovine serum albumin: Insights from experimental and molecular modeling studies

Li, Jinhua, Zhang, Yulei, Hu, Lin, Kong, Yaling, Jin, Changqing, Xi, Zengzhe

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.14 MB

english, 2017

38

Synthesis, crystal structure, spectroscopic and quantum chemical studies of novel 3-((2-chlorophenyl)(piperidin-1-yl)methyl)-4-hydroxy-1-phenylquinolin-2(1 H )-one

Fatma, Shaheen, Bishnoi, Abha, Verma, Anil Kumar, Singh, Ramesh, Srivastava, Amrita

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 2.33 MB

english, 2017

39

Organic-inorganic hybrid polyionic liquid based polyoxometalate as nano porous material for selective oxidation of sulfides

Rafiee, Ezzat, Shahebrahimi, Shabnam

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.93 MB

english, 2017

40

Structural study of a novel acetylide-thiourea derivative and its evaluation as a detector of benzene

Khairul, Wan M., Daud, Adibah Izzati, Mohd Hanifaah, Noor Azura, Arshad, Suhana, Razak, Ibrahim Abdul, Zuki, Hafiza Mohamed, Erben, Mauricio F.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.52 MB

english, 2017

41

Structure-activity relationships studies on weakly basic N -arylsulfonylindoles with an antagonistic profile in the 5-HT 6 receptor

Mella, Jaime, Villegas, Francisco, Morales-Verdejo, César, Lagos, Carlos F., Recabarren-Gajardo, Gonzalo

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.73 MB

english, 2017

42

Using torsional forces to explain the gradient temperature Raman spectra of endosulfan isomers and its irreversible isomerization

Schmidt, Walter F., Hapeman, Cathleen J., McConnell, Laura L., Rice, Clifford P., Broadhurst, C. Leigh, Nguyen, Julie K., Qin, Jianwei, Chao, Kuanglin, Kim, Moon S., Shelton, Daniel R.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.10 MB

english, 2017

43

Density functional theory study on the ionic liquid pyridinium hydrogen sulfate

Tankov, Ivaylo, Yankova, Rumyana, Genieva, Svetlana, Mitkova, Magdalena, Stratiev, Dicho

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.12 MB

english, 2017

44

Spectroscopic, molecular docking and structural activity studies of ( E )- N ′-(substituted benzylidene/methylene) isonicotinohydrazide derivatives for DNA binding and their biological screening

Arshad, Nasima, Perveen, Fouzia, Saeed, Aamer, Channar, Pervaiz Ali, Farooqi, Shahid Iqbal, Larik, Fayaz Ali, Ismail, Hammad, Mirza, Bushra

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 2.35 MB

english, 2017

45

Theoretical investigation on the mechanism of NO 3 radical-initiated atmospheric reactions of phenanthrene

Zhao, Nan, Shi, Xiangli, Xu, Fei, Zhang, Qingzhu, Wang, Wenxing

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.04 MB

english, 2017

46

Temperature induced phase transformations on the Li 2 MoO 4 system studied by Raman spectroscopy

Saraiva, G.D., Paraguassu, W., Freire, P.T.C., Ramiro de Castro, A.J., de Sousa, F.F., Mendes Filho, J.

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.96 MB

english, 2017

47

Evidence of bovine serum albumin-viologen herbicide binding interaction and associated structural modifications

Roy, Swarup, Saxena, Shailendra K., Mishra, Suryakant, Yogi, Priyanka, Sagdeo, P.R., Kumar, Rajesh

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.10 MB

english, 2017

48

Raman spectroscopic study of oxidation of aniline and N -methylaniline with dichromate

Mažeikienė, Regina, Niaura, Gediminas, Malinauskas, Albertas

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.12 MB

english, 2017

49

A new cadmium(II) complex with bridging dithiolate ligand: Synthesis, crystal structure and antifungal activity study

Singh, Mahesh Kumar, Sutradhar, Sanjit, Paul, Bijaya, Adhikari, Suman, Laskar, Folguni, Butcher, Raymond J., Acharya, Sandeep, Das, Arijit

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 758 KB

english, 2017

50

Synthesis of block copolymers consists on vinylidene chloride and α- Methylstyrene by cationic polymerization using an acid exchanged motmorillonite clay as heterogeneous catalyst (Algerian MMT)

Ayat, Moulkheir, Belbachir, Mohamed, Rahmouni, Abdelkader

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.46 MB

english, 2017

51

Structural elucidation, EPR and photoluminescent property of a Ce(III) two dimensional coordination polymer with 4,4′-bipyridine and 2-sulfoterephthalate

Datta, Amitabha, Das, Kuheli, Mendiratta, Shruti, Massera, Chiara, Garribba, Eugenio

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 1.26 MB

english, 2017

52

Editorial Board

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 58 KB

english, 2017