Volume 27; Issue 4

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Structural Chemistry
Volume 27; Issue 4

Structural Chemistry

Volume 27; Issue 4

1

Density functional theory study of the regio‐ and stereoselectivity of 1,3-dipolar cycloaddition reactions between 2-ethylthio-4-phenyl-1-azetin and some substituted nitrile oxides

Khojastehnezhad, Amir, Eshghi, Hossein, Moeinpour, Farid, Bakavoli, Mehdi, Izadyar, Mohammad, Tajabadi, Javad

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 839 KB

english, 2016

2

Interconversion of host–guest components in supramolecular assemblies of polycarboxylic acids and reduced Schiff bases

Singh, Udai P., Tomar, Kapil, Kashyap, Sujata

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.89 MB

english, 2016

3

Anion-/cation-directed reaction routes to polymorphic forms of a pyrazole-type ligand and its coordination compounds with zinc. Key structural differences between polymorphs’

Barta Holló, Berta, Mészáros Szécsényi, Katalin, Deli, Mária, Kiss, Lóránd, Kállay-Menyhárd, Alfréd, Živković-Radovanović, Vukosava, Tomić, Zoran D.

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.42 MB

english, 2016

4

The intricacies of the stacking interaction in a pyrrole–pyrrole system

Sierański, Tomasz

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 4.95 MB

english, 2016

5

Hirshfeld surface analysis and spectroscopic and DFT studies of p-acetotoluidide and p-thioacetotoluidide

Śmiszek-Lindert, Wioleta, Chełmecka, Elżbieta, Dudzińska, Anna

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 5.66 MB

english, 2016

6

A comparison of the structure and bonding in the aliphatic boronic R–B(OH)2and borinic R–BH(OH) acids (R=H; NH2, OH, and F): a computational investigation

Rao, Niny Z., Larkin, Joseph D., Bock, Charles W.

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 630 KB

english, 2016

7

Theoretical insights into nature of π-hole interactions between triel centers (B and Al) and radical methyl as a potential electron donor: Do single-electron triel bonds exist?

Esrafili, Mehdi D., Mohammadian-Sabet, Fariba

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 2.15 MB

english, 2016

8

Computational prediction of electronic excited-state structures and properties of 2,4-dinitroanisole (DNAN)

Shukla, Manoj K.

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.09 MB

english, 2016

9

DFT study on reaction mechanisms of cyclic dipeptide generation

Li, Yue, Li, Fangfang, Zhu, Yanyan, Li, Xue, Zhou, Ziyuan, Liu, Chunmei, Zhang, Wenjing, Tang, Mingsheng

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.14 MB

english, 2016

10

Theoretical design and selectivity researches on the enrofloxacin imprinted polymer

Dai, Zheng-qiang, Liu, Jun-bo, Tang, Shan-shan, Wang, Yan, Li, Bo, Jin, Rui-fa

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.49 MB

english, 2016

11

Influence of solvent environment using the CPCM model on the H-bond geometry in the complexes of phosphorus acids with DMSO

Fedorova, Irina V., Safonova, Lyubov P.

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 604 KB

english, 2016

12

Optical absorption and emission properties of benzene-expanded Janus AT nucleobase analogues: A DFT study

Liu, Hongxia, Song, Qixia, Wang, Haijun

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.07 MB

english, 2016

13

The influence of CH…π interaction on hydrogen bonding ability of –CONH2functional group of benzamide

Momeni, Zabihollah, Ebrahimi, Ali

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 590 KB

english, 2016

14

The effect of heteroatoms and end groups of polymethines on the all-optical switching processing application: a CC2 calculation

Wang, Chao, Yuan, Yizhong, Tian, Xiaohui, Yuan, Jianyong, Sun, Jinyu

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.42 MB

english, 2016

15

Theoretical investigation of carboranylpyrrole structures and the thermal resistance and conducting properties of carboranylpyrrole polymers

Ge, Yuhua, Li, Tingting, Shi, Liangwei

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.31 MB

english, 2016

16

First principle study of adsorption of boron-halogenated system on pristine graphyne

Deb, Jyotirmoy, Bhattacharya, Barnali, Singh, Ngangbam Bedamani, Sarkar, Utpal

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.27 MB

english, 2016

17

Theoretical investigation of the hydrogen bond interactions of methanol and dimethylamine with hydrazone and its derivatives

Zhao, Hailiang, Tang, Shanshan, Li, Siyang, Ding, Lei, Du, Lin

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.32 MB

english, 2016

18

Investigation of aggregation behavior using computational methods and absorption spectra for trisazo direct dyes

Muntean, Simona Gabriela, Szabadai, Zoltan, Halip, Liliana

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.81 MB

english, 2016

19

Interactions of polar hydrogen bond donor solvents with ions: a theoretical study

Jaworski, Jan S., Bankiewicz, Barbara, Krygowski, T. Marek, Palusiak, Marcin, Stasyuk, Olga A., Szatylowicz, Halina

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.39 MB

english, 2016

20

Structural similarities and diversity in a series of crystalline solids composed of 2-aminopyridines and glutaric acid

Draguta, Sergiu, Fonari, Marina S., Bejagam, Shabari Nath, Storms, Kathryn, Lindline, Jennifer, Timofeeva, Tatiana V.

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.74 MB

english, 2016

21

A description of hydrogen bonds in the chromium(III)-crosslinked collagen: insight from the molecular dynamics simulation

Ding, Yun-qiao, Guo, Dong-hui, Cheng, Jin-yong, Zhang, Hua-yong, Sui, Meng-meng

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.69 MB

english, 2016

22

The nitrogen inversion in fused isoxazolidinyl derivatives of substituted uracil: synthesis, NMR and computational analysis

Kuprianowicz, Mateusz, Kaźmierczak, Marcin, Wójtowicz-Rajchel, Hanna

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.30 MB

english, 2016

23

A comprehensive computational analysis of cathinone and its metabolites using quantum mechanical approaches and docking studies

Kolodziejczyk, Wojciech, Kar, Supratik, Hill, Glake A., Leszczynski, Jerzy

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.51 MB

english, 2016

24

Features of the interactions between the methyl-CpG motif and the arginine residues on the surface of MBD proteins

Mezei, Pál D., Csonka, Gábor I.

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.19 MB

english, 2016