Volume 24, Issue 1, February 2013

ISSN: 1040-0400 (Print) 1572-9001 (Online)

In this issue (37 articles)

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  1. No Access

    Original Research

    DFT study on Thiotepa and Tepa interactions with their DNA receptor

    Hedieh Torabifard, Alireza Fattahi Pages 1-11
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    Theoretical study on the reaction mechanism of NO and CO catalyzed by Rh atom

    Qian-Qian Xu, Hua-Qing Yang, Chao Gao, Chang-Wei Hu Pages 13-23
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    Original Research

    Influence of insertion of a noble gas atom on halogen bonding in H2O···XCCNgF and H3N···XCCNgF (X = Cl and Br; Ng = Ar, Kr, and Xe) complexes

    Qing-Zhong Li, Wen-Ming Liu, Ran Li, Wen-Zuo Li, Jian-Bo Cheng… Pages 25-31
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    Theoretical study on the reaction mechanisms between propadienylidene and R–H (R=F, OH, NH2, CH3): an alternative approach to the formation of alkyne

    Xiaojun Tan, Zhen Li, Qiao Sun, Ping Li, Weihua Wang, Mengyuan Wang… Pages 33-38
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    A DFT investigation on hydrogen- and halogen-bonding interactions in dichloroacetic acid: application of NMR-GIAO and Bader theories

    Mehdi D. Esrafili Pages 39-47
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    The non-covalent bindings of CF2Cl2 with NO and SO2

    Wen-Yan Ji, Xiao-Li Xia, Xiao-Hui Ren, Fang Wang, Hai-Jun Wang… Pages 49-54
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    The effect of methylation on the hydrogen-bonding and stacking interaction of nucleic acid bases

    Qixia Song, Zaiming Qiu, Haijun Wang, Yongmei Xia, Jie Shen… Pages 55-65
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    First principles study and database analyses of structural preferences for sodium ion (Na+) solvation and coordination

    Y. Indra Neela, A. Subha Mahadevi, G. Narahari Sastry Pages 67-79
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    Solvent-free synthesis and crystal structures of s-cis and s-trans N,N′-bis(2-hydroxycyclohexyl)ethane-1,2-diamine

    Mohammad Hakimi, Boris-Marko Kukovec, Heidar Raissi… Pages 81-88
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  10. Original Research

    Synthesis, spectroscopic characterization, X-ray structure, and DFT calculations of [Cu(tppz)(SCN)2]

    B. Machura, A. Świtlicka, J. Palion, R. Kruszynski Pages 89-96
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    Structure-based evaluation of the regioselectivity in bifurcated hydrogen bonds

    Lin Li, Zhuan Fei, Xiang-gao Meng, Li-ping Cao, Tao Pang… Pages 97-104
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    Inclusion of Cl− or Br− anions within host framework formed by second-sphere interactions

    Fang Guo, Hong-yu Guan, Hong-cui Yu, Jian Tong, Yan-qing Fu… Pages 105-111
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    Charge-transfer complexes of meso-substituted porphines

    Judy Fe F. Jose-Larong, Yukihiro Takahashi, Tamotsu Inabe Pages 113-122
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    Electronic structures, intramolecular interactions, and aromaticity of substituted 1-(2-iminoethylidene) silan amine: a density functional study

    Heidar Raissi, Mehdi Yoosefian, Fariba Mollania, Samaneh Khoshkhou Pages 123-137
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    Computational studies on 3,5,7,10,12,14,15,16-octanitro-3,5,7,10,12,14,15,16-octaaza-pentacyclo[7.5.1.12,8.04,13.06,11]hexadecane as potential high-energy-density compound

    Guozheng Zhao, Ming Lu Pages 139-145
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    Conformational aspects of glutathione tripeptide: electron density topological & natural bond orbital analyses

    Zahra Aliakbar Tehrani, Alireza Fattahi Pages 147-158
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    Ab initio study of mechanism of forming a spiro-ge-heterocyclic ring compound

    Xiuhui Lu, Hua Ji Pages 159-164
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    Ab initio study of NH3 and H2O adsorption on pristine and Na-doped MgO nanotubes

    Javad Beheshtian, Ali Ahmadi Peyghan, Zargham Bagheri Pages 165-170
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    Molecular structure of carphedon as studied by gas electron diffraction and quantum chemical calculations

    Denis N. Ksenafontov, Natalia F. Moiseeva, Anatoliy N. Rykov… Pages 171-179
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    Reversible crystal-to-crystal phase transition of a 4,4′-bipyridine-linked dinuclear copper(II) complex

    Rüdiger W. Seidel, Richard Goddard, Jürgen Breidung, Peter Bamfaste… Pages 181-189
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