Volume 1091

Journal of Molecular Structure

Volume 1091

1

Comparative DFT study of structure, reactivity and IR spectra of phosphorus-containing dendrons with PNPS linkages, vinyl and azide functional groups

Furer, V.L., Vandyukov, A.E., Majoral, J.P., Caminade, A.M., Gottis, S., Laurent, R., Kovalenko, V.I.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.00 MB

english, 2015

2

Characterization of Meldrum’s acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane-4,6-dione by Raman and FT-IR spectroscopy and DFT calculations

de Toledo, T.A., da Silva, L.E., Teixeira, A.M.R., Freire, P.T.C., Pizani, P.S.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.01 MB

english, 2015

3

Dimethylsulphoxide solvate of N,N′-dinaphthylthiourea and its selective interactions with fluoride and copper(II) ions

Tarai, Arup, Baruah, Jubaraj B.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 3.24 MB

english, 2015

4

Combined theoretical and experimental studies on the molecular structure, spectral and Hirshfeld surface studies of NLO tris(thiourea)zinc(II) sulfate crystals

Muthu, K., Meenatchi, V., Rajasekar, M., Aditya Prasad, A., Meena, K., Agilandeshwari, R., Kanagarajan, V., Meenakshisundaram, SP.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 3.49 MB

english, 2015

5

Electronic structure and luminescence of antimony (III) halide complexes with N,N′-diphenylguanidine

Vovna, V.I., Dotsenko, A.A., Korochentsev, V.V., Shcheka, O.L., Os’mushko, I.S., Mirochnik, A.G., Sedakova, T.V., Sergienko, V.I.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.15 MB

english, 2015

6

Synthesis of new pyrazolyl-1,3-diazabicyclo[3.1.0]hexe-3-ene derivatives

Kiyani, Hamzeh, Albooyeh, Fereshteh, Fallahnezhad, Saied

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.22 MB

english, 2015

7

Synthesis, characterization, crystal structures, computational studies, and antibacterial activities of two new Schiff bases derived from isophthalaldehyde

Salehi, Mehdi, Amoozadeh, Ali, Salamatmanesh, Arefe, Kubicki, Maciej, Dutkiewicz, Grzegorz, Samiee, Sepideh, Khaleghian, Ali

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.03 MB

english, 2015

8

Syntheses and structures of three transition metal coordination polymers based on 5-Aminonicotinic acid

Jiang, Ya-Hui, Wu, Wei-Ping, Yang, Guo-Ping, Jin, Jun-Cheng, Xi, Zheng-Ping, Wang, Yao-Yu

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 2.29 MB

english, 2015

9

Metallacycles or coexistence of isomeric metallacycle and chain: Anion-dependent luminescent Ag complexes of a flexible diaminotriazine–imidazole ligand

Mei, Hong-Xin, Zhang, Ting, Wang, Dan-Feng, Huang, Rong-Bin, Zheng, Lan-Sun

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 2.96 MB

english, 2015

10

Evaluation of net antioxidant activity of mono- and bis-Mannich base hydrochlorides and 3-keto-1,5-bisphosphonates from their ProAntidex parameter

Lahbib, Karima, Tarhouni, Mohamed, Touil, Soufiane

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 806 KB

english, 2015

11

Relationship between electronic properties and drug activity of seven quinoxaline compounds: A DFT study

Behzadi, Hadi, Roonasi, Payman, Assle taghipour, Khatoon, van der Spoel, David, Manzetti, Sergio

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 681 KB

english, 2015

12

Infrared spectra of formic acid clusters in noble gas matrices

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.30 MB

english, 2015

13

Coordination of metronidazole to Cu(II): Structural characterization of a mononuclear square-planar compound

Palmer, Joshua H., Wu, Ja-Shin, Upmacis, Rita K.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 991 KB

english, 2015

14

Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol

Demircioğlu, Zeynep, Kaştaş, Çiğdem Albayrak, Büyükgüngör, Orhan

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.40 MB

english, 2015

15

Palladium(II) complexes of 2-pyridylmethylamine and 8-aminoquinoline: A crystallographic and DFT study

Akerman, Kate J., Venter, Chané, Hunter, Leigh A., Akerman, Matthew P.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.40 MB

english, 2015

16

Synthesis, characterization and photo catalytic studies of the composites by tantalum oxide and zinc oxide nanorods

Chennakesavulu, K., Reddy, M. Madhusudhana, Reddy, G. Ramanjaneya, Rabel, A.M., Brijitta, J., Vinita, V., Sasipraba, T., Sreeramulu, J.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 2.68 MB

english, 2015

17

Synthesis, DFT calculations and cytotoxic investigation of platinum complexes with 3-thiolanespiro-5′-hydantoin and 4-thio-1H-tetrahydropyranespiro-5′-hydantoin

Bakalova, Adriana, Buyukliev, Rossen, Momekov, Georgi

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 937 KB

english, 2015

18

Cesium complexes of naphthalimide substituted carboxylate ligands: Unusual geometries and extensive cation-π interactions

Reger, Daniel L., Leitner, Andrew, Smith, Mark D.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.79 MB

english, 2015

19

Ionic liquid synthesis of luminescent nano-cubes and their microstructure characterization

Ma, Qianmin, Ping, Lulu, Zhang, Helen Meihua, Yang, Jinglian, Wang, Qianming

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.82 MB

english, 2015

20

Two interpenetrating 3D frameworks based on 12-connected pentanuclear Co5 clusters

Yu, Guihong, Gan, Shucai

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.55 MB

english, 2015

21

Design and spectroscopic characterization of novel series of near infrared indocyanine dyes

Abd-El-Aziz, Alaa S., Strohm, Elizabeth A., Okasha, Rawda M.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.33 MB

english, 2015

22

Fermi resonances in the vibrational spectrum of perfluoroethane

Golubkova, O.S., Shchepkin, D.N., Bertsev, V.V., Sergeev, P.K.

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 659 KB

english, 2015

23

Media effects in modulating the conformational equilibrium of a model compound for tumor necrosis factor converting enzyme inhibition

Banchelli, Martina, Guardiani, Carlo, Sandberg, Robert B., Menichetti, Stefano, Procacci, Piero, Caminati, Gabriella

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.79 MB

english, 2015

24

DFT study of molecular structures and 13C NMR parameters of two fluorinated biphenyls and their η6-tricarbonylchromium complexes

Gryff-Keller, Adam, Szczeciński, Przemysław

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 536 KB

english, 2015

25

Effects of strong hydrogen bonds and weak intermolecular interactions on supramolecular assemblies of 4-fluorobenzylamine

Wang, Shi, Ding, Xue-Hua, Li, Yong-Hua, Huang, Wei

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 3.49 MB

english, 2015

26

Unravelling the reaction mechanism of matrix metalloproteinase 3 using QM/MM calculations

Feliciano, Gustavo Troiano, da Silva, Antônio José Roque

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.07 MB

english, 2015

27

A ferroelectric olefin–copper(I) organometallic polymer with flexible organic ligand (R)-MbVBP

Wang, Guo-Xi, Xing, Zheng, Chen, Li-Zhuang, Han, Guang-Fan

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.45 MB

english, 2015

28

Synthesis, structural, conformational and DFT studies of N-3 and O-4 alkylated regioisomers of 5-(hydroxypropyl)pyrimidine

Salihović, Mirsada, Osmanović, Amar, Špirtović-Halilović, Selma, Roca, Sunčica, Meščić, Andrijana, Vujisić, Ljubodrag, Trifunović, Snežana, Završnik, Davorka, Sofić, Emin

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.01 MB

english, 2015

29

Coumarin-based ‘turn-off’ fluorescent chemosensor with high selectivity for Cu2+ in aqueous solution

Xu, Wen-Jun, Qi, De-Qiang, You, Jin-Zong, Hu, Fei-Fei, Bian, Jia-Ying, Yang, Chun-Xia, Huang, Juan

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.46 MB

english, 2015

30

Intramolecular fixation of t-butyl groups in thiolactim ethers influencing molecular conformation and the packing behavior

Hübscher, Jörg, Gruber, Thomas, Seichter, Wilhelm, Kortus, Jens, Weber, Edwin

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 4.84 MB

english, 2015

31

Synthesis and structural characterization of new bismuth (III) nano coordination polymer: A precursor to produce pure phase nano-sized bismuth (III) oxide

Hanifehpour, Younes, Mirtamizdoust, Babak, Hatami, Masoud, Khomami, Bamin, Joo, Sang Woo

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 2.66 MB

english, 2015

32

Probing the binding of (+)-catechin to bovine serum albumin by isothermal titration calorimetry and spectroscopic techniques

Li, Xiangrong, Hao, Yongbing

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.72 MB

english, 2015

33

Editorial board

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 28 KB

english, 2015

34

Corrigendum to “Thermal and spectroscopic characterization of new glass and glass–ceramics of Li2O–Al2O3–SiO2 system” [J. Mol. Struct. 1068 (2014) 275–282]

Łączka, Karolina, Cholewa-Kowalska, Katarzyna, Borczuch-Łączka, Maria

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 230 KB

english, 2015

35

Corrigendum to “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” [J. Mol. Struct. 1083 (2015) 374–380]

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

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 233 KB

english, 2015

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