Volume 1083

Journal of Molecular Structure

Volume 1083

1

Exploring the influence of crystal environment on the geometry of bis(pyridine-2,6-dicarboxylato) chromium (III) anionic complexes containing various cationic moieties: Synthesis, structures and Hirshfeld surface analysis

Yousefi, Zakieh, Eshtiagh-Hosseini, Hossein, Salimi, Alireza, Janiak, Agnieszka

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 2.73 MB

english, 2015

2

Experimental and theoretical studies on the DNA-binding of cationic yttrium(III) complex containing 2,2′-bipyridine

Khorasani-Motlagh, Mozhgan, Noroozifar, Meissam, Akbari, Alireza, Mirkazehi-Rigi, Sohaila

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.15 MB

english, 2015

3

Spectroscopic, thermal, antimicrobial and molecular modeling studies of mononuclear pentafunctional Schiff base metal chelates derived from 5-acetyl-4-hydroxy-2H-1,3-thiazine-2,6(3H)-dione

Adly, Omima M.I., Taha, Ali, Fahmy, Shery A.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.17 MB

english, 2015

4

Improving the moisture stability of a 3D zinc–organic framework by incorporating methyl groups into the auxiliary ligand: Synthesis, characterization, luminescence and catalytic properties

Ma, De-Yun, Li, Xiang, Wu, Xian-Ge, Chen, Xiao-Qiang, Xu, Zhen-Rui, Liu, Fu-Dan, Huang, Dong-Fu, Guo, Hai-Fu

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.97 MB

english, 2015

5

Synthesis, characterization, crystal structure and predicting the second-order optical nonlinearity of a new dicobalt(III) complex with Schiff base ligand

Zarei, Seyed Amir, Piltan, Mohammad, Hassanzadeh, Keyumars, Akhtari, Keivan, Cinčić, Dominik

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.05 MB

english, 2015

6

Synthesis, structural characterization and Hirshfeld analysis studies of three novel co-crystals of trans-4-[(2-amino-3,5-dibrobenzyl) amino] cyclohexanol with hydroxyl benzoic acids

Ma, Yu-heng, Lou, Ming, Sun, Qing-yang, Ge, Shu-wang, Sun, Bai-wang

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.59 MB

english, 2015

7

Novel synthetic ester of Brassicasterol, DFT investigation including NBO, NLO response, reactivity descriptor and its intramolecular interactions analyzed by AIM theory

Sethi, Arun, Prakash, Rohit

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 2.16 MB

english, 2015

8

The first report of polymerization and characterization of aniline bearing chiral alkyl group on ring via covalent bond; poly[(±)-2-(sec-butyl)aniline]

Modarresi-Alam, Ali Reza, Amirazizi, Homeyra Alsadat, Movahedifar, Fahimeh, Farrokhzadeh, Abdolkarim, Asli, Gholam Reza, Nahavandi, Hamed

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 4.16 MB

english, 2015

9

Synthesis, spectral characterization, molecular modeling, biological activity and potentiometric studies of 4-amino-5-mercapto-3-methyl-S-triazole Schiff’s base complexes

Alaghaz, Abdel-Nasser M.A., Zayed, Mohamed E., Alharbi, Suliman A.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.59 MB

english, 2015

10

Molecular aggregates of Merocyanine 540 in aqueous suspensions containing natural and CTAB-modified bentonite

Kaya, Mehmet, Meral, Kadem, Onganer, Yavuz

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1015 KB

english, 2015

11

Tumbling motions of [NH2(CH3)2]+ ions in [NH2(CH3)2]2CoCl4 determined by 1H MAS NMR spectroscopy in the rotating frame

Yoon, Ma Byong, Bong, Pill Hoon, Lim, Ae Ran

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.04 MB

english, 2015

12

QTAIM study of substituent effects on the intramolecular hydrogen bond in 3,3′-dihydroxy-4,4′-[5-methyl-1,3-phenylenebis(nitrilomethylidyne)]-bis-phenol

Chegini, Hamed, Ali Beyramabadi, S., Morsali, Ali, Saberi, Mahin, Lotfi, Mina

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 2.71 MB

english, 2015

13

Investigation of intermolecular hydrogen bonding in 2,3,4,5,6 pentafluorobenzoic acid through molecular structure and vibrational analysis – A DFT approach

Subhapriya, G., Kalyanaraman, S., Surumbarkuzhali, N., Vijayalakshmi, S., Krishnakumar, V.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.64 MB

english, 2015

14

Theoretical study of the hydrogen bonding interaction between Levodopa and a new functionalized pillared coordination polymer designed as a carrier system

Arenzano, Jesús A., del Campo, Jorge M., Virues, Jorge O., Ramirez-Montes, Pedro I., Santillán, Rosa, Rivera, José María

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.08 MB

english, 2015

15

Photocatalytic CO2 reduction in metal–organic frameworks: A mini review

Wang, Chong-Chen, Zhang, Yan-Qiu, Li, Jin, Wang, Peng

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 9.42 MB

english, 2015

16

Synthesis, characterization and crystal structure of a 1D thiocyanato bridged [Cu(en)2Zn(NCS)4]⋅H2O. Comparison of the three structures with the same [Cu(en)2Zn(NCS)4] unit − different in structural terms

Wrzeszcz, Grzegorz, Muzioł, Tadeusz M., Tereba, Natalia

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.29 MB

english, 2015

17

The structures and luminescence properties of lanthanide (Ln=Sm, Eu and Tb) metal–organic coordination polymers based on 5-(2-hydroxyethoxy)isophthalate ligand

Wang, Peng, Zhang, Yu-Jie, Qin, Jie, Chen, Yong, Zhao, Ying

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 2.21 MB

english, 2015

18

A three-dimensional metal–organic framework with a pcu net constructed by zinc(II)/3-amino-1,2,4-triazole layer and an inorganic sulfate pillar

Lin, Jian-Di, Huang, Zhi-Jian, Xie, Yong-Ping, Li, Qing-Lu

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 2.21 MB

english, 2015

19

Structural characterization, thermal studies, vibrational and DFT investigation of the bis(8-hydroxyquinolinium)tetrachlorocadmate(II)

Amamou, W., Elleuch, N., Feki, H., Chniba-boudjada, N., Zouari, F.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.69 MB

english, 2015

20

Adsorption of lysozyme from aqueous solutions by a novel bentonite–tyrptophane (Bent–Trp) microcomposite affinity sorbent

Kalburcu, Tulden, Tabak, Ahmet, Ozturk, Nevra, Tuzmen, Nalan, Akgol, Sinan, Caglar, Bulent, Denizli, Adil

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1020 KB

english, 2015

21

Molecular structure and spectroscopic investigation of sodium(E)-2-hydroxy-5-((4-sulfonatophenyl)diazenyl)benzoate: A DFT study

Shahab, Siyamak, Kumar, Rakesh, Darroudi, Mahdieh, Yousefzadeh Borzehandani, Mostafa

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 935 KB

english, 2015

22

Structural, IR and thermal study of a new inorganic solid acid: Rb3(HSeO4)2.5(H2PO4)0.5

Nouiri, N., Jaouadi, K., Mhiri, T., Zouari, N.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.97 MB

english, 2015

23

Structural and luminescence behaviour of Er3+ doped telluro-fluoroborate glasses

Karthikeyan, P., Suthanthirakumar, P., Vijayakumar, R., Marimuthu, K.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 957 KB

english, 2015

24

Optimal control of dissociation of nitrogen molecule with intense ultra-short laser pulse shaping

Rasti, S., Irani, E., Sadighi-Bonabi, R.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 737 KB

english, 2015

25

Conformational analysis of 2,6-diarylpiperidin-4-one hydrazones by X-ray diffraction and NMR spectroscopy

Sankar, C., Umamatheswari, S., Pandiarajan, K.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.09 MB

english, 2015

26

NMR, FT-IR, FT-Raman, UV spectroscopic, HOMO–LUMO and NBO analysis of cumene by quantum computational methods

Sivaranjani, T., Xavier, S., Periandy, S.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.24 MB

english, 2015

27

Spectroscopic characterization of different structural forms of the new promising energetic material FOX-7 in different solvents

Šimková, Ludmila, Šoral, Michal, Lušpai, Karol, Ludvík, Jiří

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 998 KB

english, 2015

28

Synthesis, crystal structure and spectroscopic and electrochemical properties of bridged trisbenzoato copper–zinc heterobinuclear complex of 2,2′-bipyridine

Koch, Angira, Kumar, Arvind, Singh, Suryabhan, Borthakur, Rosmita, Basumatary, Debajani, Lal, Ram A., Shangpung, Sankey

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 990 KB

english, 2015

29

Inclusion complex of Alizarin Red S with β-cyclodextrin: Synthesis, spectral, electrochemical and computational studies

Chin, Yuk Ping, Abdul Raof, Siti Farhana, Sinniah, Subathra, Lee, Vannajan Sanghiran, Mohamad, Sharifah, Abdul Manan, Ninie Suhana

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.58 MB

english, 2015

30

Different electronic and charge-transport properties of four organic semiconductors Tetraazaperopyrenes derivatives

Shi, Yarui, Wei, Huiling, Liu, Yufang

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.65 MB

english, 2015

31

Synthesis and electronic aspects of tetrahydrobenzothienopyrimidine derivatives

Gajda, Katarzyna, Astakhina, Valeriia, Ejsmont, Krzysztof, Kolomeitsev, Dmytro, Kovalenko, Sergiy, Zarychta, Bartosz

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.41 MB

english, 2015

32

A supramolecular structure based on copper complex of 2,3-pyridinedicarboxylic acid and 1,3-bis(3-aminopropyl)tetramethyldisiloxane chlorohydrate

Soroceanu, Alina, Bargan, Alexandra, Shova, Sergiu, Avadanei, Mihaela, Cazacu, Maria

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.90 MB

english, 2015

33

Structure and optical properties of new lead(II) coordination polymers and PbO nanoparticles core of polymer

Amini, Mostafa M., Najafi, Ezzatollah, Dehghani, Ali, Ng, Seik Weng

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.27 MB

english, 2015

34

Nano ranged 1,3-dithia-2-stannacyclopentane(IV) alkyldithiocarbonates: solid-state NMR, powder X-ray diffraction and thermal decomposition studies

Chauhan, H.P.S., Bakshi, Abhilasha, Joshi, Sapana, Carpenter, Jaswant

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.23 MB

english, 2015

35

FTIR spectral analysis and mechanical properties of sodium phosphate glass–ceramics

Jha, Paramjyot Kumar, Pandey, O.P., Singh, K.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.80 MB

english, 2015

36

Halogen bonding in the antibacterial 1,2,4-triazole-3-thione derivative – Spectroscopic properties, crystal structure and conformational analysis

Miroslaw, Barbara, Plech, Tomasz, Wujec, Monika

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.31 MB

english, 2015

37

Diversified self-association through O–H⋯O hydrogen bonds in crystals of formylphenylboronic acid isomers

Madura, Izabela D., Adamczyk-Woźniak, Agnieszka, Sporzyński, Andrzej

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 2.75 MB

english, 2015

38

Synthesis, structures, and magnetic properties of a cyano-bridged Fe(III)2Fe(II) chain with long-range antiferromagnetic ordering

Dong, Dapeng, Li, Zhenghua, Yu, Naisen, Yang, Zhaolin, Yang, Qi, Wu, Yunfeng, Liu, Dongping

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 858 KB

english, 2015

39

Revealing the specific solute–solvent interactions via the measurements of the NMR spin–spin coupling constants

Shahkhatuni, Astghik A., Shahkhatuni, Aleksan G., Minasyan, Nune S., Panosyan, Henry A., Sahakyan, Aleksandr B.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 611 KB

english, 2015

40

Zinc coordination polymers containing substituted isophthalate ligands and fragments from in situ hydrolysis of 4-pyridylisonicotinamide

O’Donovan, Megan E., LaDuca, Robert L.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 2.78 MB

english, 2015

41

Study of imidazolium dicationic ionic liquids by Raman and FTIR spectroscopies: The effect of the nature of the anion

Moumene, Taqiyeddine, Belarbi, El Habib, Haddad, Boumediene, Villemin, Didier, Abbas, Ouissam, Khelifa, Brahim, Bresson, Serge

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 859 KB

english, 2015

42

Photoluminescence properties of new Zn(II) complexes with 8-hydroxyquinoline ligands: Dependence on volume and electronic effect of substituents

Huo, Yanping, Lu, Jiguo, Hu, Sheng, Zhang, Liming, Zhao, Fenghua, Huang, Huarong, Huang, Baohua, Zhang, Li

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.85 MB

english, 2015

43

Stabilization of long-chain intermediates in solution. Tridecyl radicals and cations

Teodorović, Aleksandar V., Badjuk, Dalibor M., Stevanović, Nenad, Pavlović, Radoslav Z.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.24 MB

english, 2015

44

Synthesis, crystal structure and complexing properties of calix[4]pyrrole 10α,20α-disubstituted Schiff bases and urea derivatives

Han, Ying, Sun, Juan-Juan, Wang, Gen-Liang, Yan, Chao-Guo

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.68 MB

english, 2015

45

Synthesis of some 1,8-dioxoacridine carboxylic acid derivatives and the determination of their ionization constants in ethanol–water mixtures

Saygılı, Rukiye, Ulus, Ramazan, Yeşildağ, İbrahim, Kübra İnal, E., Kaya, Muharrem, Murat Kalfa, O., Zeybek, Bülent

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 889 KB

english, 2015

46

Molecular structure studies of (1S,2S)-2-benzyl-2,3-dihydro-2-(1H-inden-2-yl)-1H-inden-1-ol

Zhang, Tao, Paluch, Krzysztof, Scalabrino, Gaia, Frankish, Neil, Healy, Anne-Marie, Sheridan, Helen

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 4.49 MB

english, 2015

47

Design and construction of two rare aqua bridged copper (II) coordination polymers through mixed ligand strategy: Synthesis, characterization and single crystal X-ray structure determination of [Cu(2-iodobenzoate)2(β/γ-picoline)2(μ-H2O)]n

Kumar, Santosh, Sharma, Raj Pal, Saini, Anju, Venugopalan, Paloth, Ferretti, Valeria

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.92 MB

english, 2015

48

Oxidovanadium(IV) complexes involving dehydroacetic acid and β-diketones of bioinorganic and medicinal relevance: Their synthesis, characterization, thermal behavior and DFT aspects

Maurya, R.C., Malik, B.A., Mir, J.M., Vishwakarma, P.K.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 2.36 MB

english, 2015

49

Facile chemical synthesis and structure characterization of copper molybdate nanoparticles

Rahimi-Nasrabadi, Mehdi, Pourmortazavi, Seied Mahdi, Khalilian-Shalamzari, Morteza

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.27 MB

english, 2015

50

DFT calculations of 15N NMR shielding constants, chemical shifts and complexation shifts in complexes of rhodium(II) tetraformate with some nitrogenous organic ligands

Leniak, Arkadiusz, Jaźwiński, Jarosław

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 918 KB

english, 2015

51

Structural and ab initio studies on the polymorphism of iminophosphorane (CH3C6H4)3PNP[(O)(OPh)2]

Petric, Mihaela F., Crisan, Manuela E., Chumakov, Yurii M., Varga, Richard A., Micle, Andreea, Neda, Ion, Ilia, Gheorghe

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 2.29 MB

english, 2015

52

Vibrational behavior of Gelucire 50/13 by Raman and IR spectroscopies: A focus on the 1800–1000cm−1 spectral range according to temperature and degree of hydration

El Hadri, M., Achahbar, A., El Khamkhami, J., Khelifa, B., Tran Le Tuyet, C., Faivre, V., Abbas, O., El Marssi, M., Bougrioua, F., Bresson, S.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.45 MB

english, 2015

53

Structural characterization of 2,3,5,6-tetramethyl-p-phenylenediamine radical cation and its dimer in molecular crystals

Takaiwa, Tsukasa, Koyama, Atsushi, Nagaishi, Yoshihide, Nakajima, Kiyohiko, Sumimoto, Michinori, Hori, Kenji, Matsuzaki, Susumu, Fujimoto, Hitoshi

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.41 MB

english, 2015

54

X-ray diffraction, 31P NMR and europium photoluminescence properties of the Na2Ba1−xSrxMg(PO4)2 system related to the glaserite type structure

Boukhris, Amal, Glorieux, Benoit, Amara, Mongi Ben

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 3.09 MB

english, 2015

55

An encaged σ∗ orbital in 3-methoxy-2,4,10-trioxaadamantane. Preferred exo-anomeric effect as revealed by the crystal structure

Chandrasekhar, Sosale, Mukherjee, Somnath

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 553 KB

english, 2015

56

Asymmetric and symmetric triazenido cyclopalladated complexes: Synthesis, structural analysis and DFT calculations

Härter Vaniel, Ana Paula, Mauro, Antonio Eduardo, de Godoy Netto, Adelino Vieira, de Almeida, Eduardo Tonon, Piquini, Paulo Cesar, Zambiazi, Priscilla, Back, Davi Fernando, Hörner, Manfredo

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.50 MB

english, 2015

57

Experimental and theoretical investigation of para-aminophenol ionization in corona discharge

Bahrami, H., Salehabadi, H.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 593 KB

english, 2015

58

Structure of aqueous potassium pentaborate solution

Zhu, F.Y., Fang, C.H., Fang, Y., Zhou, Y.Q., Ge, H.W., Liu, H.Y.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 731 KB

english, 2015

59

Hydrogen-bonded complexes of acetylene and acetonitrile: A matrix isolation infrared and computational study

Gopi, R., Ramanathan, N., Sundararajan, K.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 991 KB

english, 2015

60

Effect of counterion on the mesomorphic behavior and optical properties of columnar pyridinium ionic liquid crystals derived from 4-hydroxypyridine

Pană, Amalia, Badea, Florentina L., Iliş, Monica, Staicu, Teodora, Micutz, Marin, Pasuk, Iuliana, Cîrcu, Viorel

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.35 MB

english, 2015

61

Editorial board

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 28 KB

english, 2015

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