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Volume 24; Issue 2
Main
Structural Chemistry
Volume 24; Issue 2
Structural Chemistry
Volume 24; Issue 2
1
Synthesis, molecular structure, and spectral analyses of ethyl-4-[(2,4-dinitrophenyl)-hydrazonomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
Singh, R. N.
,
Kumar, Amit
,
Tiwari, R. K.
,
Rawat, Poonam
,
Manohar, Rajiv
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 621 KB
Your tags:
english, 2013
2
Electronic, optical, and charge transfer properties of donor–bridge–acceptor hydrazone sensitizers
Al-Sehemi, Abdullah G.
,
Al-Melfi, Mohrah Abdullah M.
,
Irfan, Ahmad
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 467 KB
Your tags:
english, 2013
3
Theoretical studies of 1,2,4,5-tetrazine-based energetic nitrogen-rich compounds
Li, Xiaohong
,
Zhang, Rui-Zhou
,
Zhang, Xian-Zhou
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 513 KB
Your tags:
english, 2013
4
Theoretical study on interactions between thiophene/dibenzothiophene/cyclohexane/toluene and 1-methyl-3-octylimidazolium tetrafluoroborate
Lü, Renqing
,
Lin, Jin
,
Qu, Zhanqing
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 504 KB
Your tags:
english, 2013
5
Substituent effects and aromaticity of six-membered heterocycles
Omelchenko, Irina V.
,
Shishkin, Oleg V.
,
Gorb, Leonid
,
Hill, Frances C.
,
Leszczynski, Jerzy
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 283 KB
Your tags:
english, 2013
6
A computational investigation of the electronic properties of Octahedral AlnNnand AlnPncages (n
Saeedi, Marzieh
,
Anafcheh, Maryam
,
Ghafouri, Reza
,
Hadipour, Nasser L.
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 712 KB
Your tags:
english, 2013
7
Ab initio study of water clustering in the presence of a methyl radical
Solimannejad, Mohammad
,
Gharabaghi, Masumeh
,
Alkorta, Ibon
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 344 KB
Your tags:
english, 2013
8
The role of Fe–X···X–Fe contacts in the crystal structures of [(2-iodopyridinium)2FeX4]X (X
Awwadi, Firas F.
,
Taher, Deeb
,
Maabreh, Alaa
,
Alwedian, Fadel Z.
,
Al-Ebaisat, Hamdan
,
Rüffer, Tobias
,
Lang, Heinrich
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 574 KB
Your tags:
english, 2013
9
A DFT study on carbon-doping at different sites of (8, 0) boron nitride nanotube
Esrafili, Mehdi D.
,
Behzadi, Hadi
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 616 KB
Your tags:
english, 2013
10
Analyzing coordination preferences of Mg2+complexes: insights from computational and database study
Neela, Y. Indra
,
Mahadevi, A. Subha
,
Sastry, G. Narahari
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 982 KB
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english, 2013
11
Investigation of keto–enol tautomerism in tetraketonate ligands
Golchoubian, Hamid
,
Rezaee, Ehsan
,
Farmanzadeh, Davood
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 527 KB
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english, 2013
12
Theoretical study of 1,3-dipolar cycloaddition reactions between 7–10-membered simple cycloalkynes and triazoles R–N3(R
Taherpour, Avat Arman
,
Rajaeian, Elahe
,
Shafiei, Hadi
,
Malekdar, Maryam
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 1.08 MB
Your tags:
english, 2013
13
Density function theory study on energetic nitro-triaziridine derivatives
Weijie Chi, Butong Li, Haishun Wu
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 270 KB
Your tags:
english, 2013
14
Theoretical study on the gas phase reaction of dimethyl sulfoxide with atomic chlorine in the presence of water
Wen-xue Mao, Zheng-wen Long, Bo Long, Yi-bo Wang, Chao-yun Long…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 742 KB
Your tags:
english, 2013
15
Effect of axial strain on structural and electronic properties of zig-zag type of boron nitride nanotube (BNNT): a quantum chemical study
Hossein Roohi, Setoodeh Bagheri
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 1.16 MB
Your tags:
english, 2013
16
Theoretical studies of parent 1-, 2-, 3-pyrazolines and their methylated derivatives
Fernando Blanco, David G. Lloyd, Luis Miguel Azofra, Ibon Alkorta…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 811 KB
Your tags:
english, 2013
17
3D-QSAR, CoMFA, and CoMSIA of new phenyloxazolidinones derivatives as potent HIV-1 protease inhibitors
Hamid Abedi, Homeira Ebrahimzadeh, Jahan B. Ghasemi
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 680 KB
Your tags:
english, 2013
18
Aromatic character of fluorinated pyridines
Ahmet Tokatlı, Salih Akyürekli
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 393 KB
Your tags:
english, 2013
19
Structures, electronic properties, and nonlinear optical properties of Ce/Dy-encapsulated C20-glycine: a density-functional theory investigation
Liang Xu, Huayu Tang, Chao Li, Feng Li, Xiaojun Li, Shuqing Tao
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 601 KB
Your tags:
english, 2013
20
Comparative theoretical studies of substituted bridged bipyridines and their N-oxides
Hui Liu, Xue-Dong Gong
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 521 KB
Your tags:
english, 2013
21
A computational investigation on the potential energy surface of thiosulfeno with O(3P) reaction
R. Bagherzadeh, Esmail Vessally, Moein Goodarzi
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 412 KB
Your tags:
english, 2013
22
Fine-tuning of packing architecture: symmetrically bridge-disubstituted tetramethoxycalix[4]arenes
Conrad Fischer, Petra Bombicz, Wilhelm Seichter, Edwin Weber
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 387 KB
Your tags:
english, 2013
23
HOMA parameters for the boron–boron bond: How the introduction of a BB bond influences the aromaticity of selected hydrocarbons
Krzysztof K. Zborowski, Ibon Alkorta, Jose Elguero…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 242 KB
Your tags:
english, 2013
24
A DFT study of hydrogen bond interactions between oxidative 2′-deoxyadenosine nucleotides and RNA nucleotides
Jie Shen, Haijun Wang, Yongmei Xia
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 472 KB
Your tags:
english, 2013
25
Structural properties and the effect of platinum drugs with DNA base pairs
P. Deepa, P. Kolandaivel, K. Senthilkumar
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 887 KB
Your tags:
english, 2013
26
Hydrogen bonding topology influences gelating properties of malonamides
Krešimir Molčanov, Tomislav Portada, Vesna Čaplar, Milan Jokić…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 1.10 MB
Your tags:
english, 2013
27
Computational study on the reaction mechanism of atmospheric oxidation of ethanol with ozone
Kolsoom Shayan, Morteza Vahedpour
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 746 KB
Your tags:
english, 2013
28
Intramolecular hydrogen bonding in chemoselective synthesized 2-substituted pyrrole stable phosphorus ylide: GIAO, AIM, and NBO approaches
Mehdi Shahraki, Sayyed Mostafa Habibi-Khorassani, Ali Ebrahimi…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 954 KB
Your tags:
english, 2013
29
A computational study of 1:1 and 1:2 complexes of nitryl halides (O2NX) with HCN and HNC
Mohammad Solimannejad, Nassim Nassirinia, Saeid Amani
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 402 KB
Your tags:
english, 2013
30
A computational study on the energetics and reactivity of some xanthene and thioxanthene derivatives
Vera L. S. Freitas, José R. B. Gomes…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 892 KB
Your tags:
english, 2013
31
Hydrogen bonding network in a chiral alcohol: (1R,2S,5R)-(−)-menthol. Conformational preference studied by IR–Raman–VCD spectroscopies and quantum chemical calculations
Juan Ramón Avilés Moreno, Francisco Partal Ureña…
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 700 KB
Your tags:
english, 2013
32
Ca2+- and Mg2+-doped covalent organic frameworks exhibiting high hydrogen and acetylene storage
Jing-Hua Guo, Hong Zhang, Min Gong, Xin-Lu Cheng
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 1.16 MB
Your tags:
english, 2013
33
Anion-directed organized assemblies of protonated pyrazole-based ionic salts
Chun-yang Zheng, Dun-jia Wang, Ling Fan, Jing Zheng
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 466 KB
Your tags:
english, 2013
34
Hydrogen adsorption on C3H3–TM (TM
N. Wadnerkar
,
V. Kalamse
,
A. Chaudhari
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 282 KB
Your tags:
english, 2013
35
Substituent effects on the compounds CX1X2•−(X1, X2
Junxi Liang,Yanbin Wang,Zhiyuan Geng,Guihua Li,Yajun Wei
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 279 KB
Your tags:
english, 2013
36
Dispersion corrected double high-hybrid and gradient-corrected density functional theory study of light cation–dihydrogen (M+–H2, where M
Srimanta Pakhira,Chandan Sahu,Kaushik Sen,Abhijit K. Das
Journal:
Structural Chemistry
Year:
2013
Language:
english
File:
PDF, 578 KB
Your tags:
english, 2013
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