Volume 27; Issue 2

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Structural Chemistry
Volume 27; Issue 2

Structural Chemistry

Volume 27; Issue 2

1

Substituent effect on the proton-related phenomena and chelation behavior of hydroxypicolinic compounds: a DFT investigation

Yasarawan, Nuttawisit, Thipyapong, Khajadpai, Ruangpornvisuti, Vithaya

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 3.41 MB

english, 2016

2

Intermolecular complexes of nido-C2B3H7with HF and LiH molecules: the theoretical studies, bonding properties and natural bond orbital (NBO) analysis

Derikvand, Zohreh, Zabardasti, Abedien, Azadbakht, Azadeh

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 635 KB

english, 2016

3

Syntheses and electrochemical properties of three supramolecular architectures based on Keggin silicontungstates and different metal-organic units

Zhang, Chunjing, Zhang, Zhuanfang, Guo, Ying, Liu, Heng, Ma, Huiyuan, Liu, Bo, Pang, Haijun, Li, Shaobin

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.34 MB

english, 2016

4

Characterization of extraframework Zn2+cationic sites in silicalite-2: a computational study

Ghashghaee, Mohammad, Ghambarian, Mehdi, Azizi, Zahra

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 755 KB

english, 2016

5

Interactions of the 5-fluorouracil anticancer drug with DNA pyrimidine bases: a detailed computational approach

Hokmabady, Leila, Raissi, Heidar, Khanmohammadi, Azadeh

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.69 MB

english, 2016

6

AlSi2P nanotubes: a theoretical study

Ghafouri, Reza, Ektefa, Fatemeh, Zahedi, Mansour

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.20 MB

english, 2016

7

Dispersion-corrected DFT study on the carbon monoxide sensing by B2C nanotubes: effects of dopant and interferences

Moradi, Morteza, Aghakhani, Ali, Eshraghi, Mohammad Javad

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.78 MB

english, 2016

8

Nucleophilic properties of purine bases: inherent reactivity versus reaction conditions

Stachowicz-Kuśnierz, Anna, Korchowiec, Jacek

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.31 MB

english, 2016

9

The B–C and C–C bonds as preferred electron source for H-bond and Li-bond interactions in complex pairing of C4B2H6with HF and LiH molecules

Zabardasti, Abedien, Talebi, Nahla, Kakanejadifard, Ali, Saki, Zeinab

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 768 KB

english, 2016

10

DFT calculations on the catalytic oxidation of CO over Si-doped (6,0) boron nitride nanotubes

Esrafili, Mehdi D., Saeidi, Nasibeh

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 2.49 MB

english, 2016

11

Effects of the HCN adsorption on the structural and electronic parameters of the beryllium oxide nanotube

Marvi, Mina, Raissi, Heidar, Ghiassi, Hamideh

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 2.91 MB

english, 2016

12

Global and local interactions in the structure of crystalline 7-(diethylamino)-2-(2-oxo-2H-chromen-3-yl)chromenium perchlorate

Zadykowicz, Beata, Wera, Michał, Sanin, Edward V., Novikov, Alexander I., Roshal, Alexander D., Sikorski, Artur, Storoniak, Piotr, Błażejowski, Jerzy

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 2.28 MB

english, 2016

13

Experimental and theoretical study on cation–π interaction of Ag+with [6]helicene

Makrlík, Emanuel, Jaklová Dytrtová, Jana, Vaňura, Petr, Císařová, Ivana, Sýkora, Jan, Církva, Vladimír, Storch, Jan, Polášek, Miroslav

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.82 MB

english, 2016

14

Theoretical study of binding affinity for diamidine with DNA

Song, Chen, Zhang, Xuening, Li, Fangfang, Zhu, Yanyan, Liu, Chunmei, Li, Xue, Li, Yue, Zhang, Wenjing, Wei, Donghui, Tang, Mingsheng

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 4.21 MB

english, 2016

15

Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory

Duarte, Darío J. R., Miranda, Margarida S., Esteves da Silva, Joaquim C. G., Liebman, Joel F.

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 953 KB

english, 2016

16

Insights into the mechanism of binding of the gold(III) dithiocarbamate derivatives to cysteine or DNA purine bases

Liao, Junzhao, Zhou, Lixin

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 2.05 MB

english, 2016

17

Crystal structure and thermal expansion of N,N,N′,N′-tetrakis-[(1H,2,4-triazol-1-yl)methyl]-ethane-1,2-diamine

Zerrouki, A., Allouchi, H., Nicolaï, B., El Kadiri, S., Bahari, Z., Céolin, R., Rietveld, I. B.

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.88 MB

english, 2016

18

The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations

Nieto, Carla I., Cabildo, Pilar, Claramunt, Rosa M., Cornago, Pilar, Sanz, Dionisia, Torralba, M. Carmen, Torres, M. Rosario, Ferraro, Marta B., Alkorta, Ibon, Marín-Luna, Marta, Elguero, José

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 2.01 MB

english, 2016

19

James D. Watson 88—the discovery of the double helix was an iconic event in structural chemistry

Hargittai, Istvan

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.44 MB

english, 2016

20

A new hybrid (experimental–theoretical) quantitative method for detection of relative anomer concentrations in water

Karabulut, Sedat, Uysal, Devran, Leszczynski, Jerzy

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 842 KB

english, 2016

21

Essential versus accidental isochrony of diastereotopic nuclei in NMR spectroscopy

Alkorta, Ibon, Elguero, José

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.62 MB

english, 2016

22

Tracking molecular charge distribution along reaction paths with atomic multipole moments

Langner, Karol M., Beker, Wiktor L., Dyguda-Kazimierowicz, Edyta, Sokalski, W. Andrzej

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 3.20 MB

english, 2016

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