Natures of benzene-water and pyrrole-water interactions in the forms of σ and π types: Theoretical studies from clusters to liquid mixture

Journal of Molecular Modeling

Volumn 19, Issue 3, 2013, Pages 1273-1283

  Gao, Wei ^a,b   Jiao, Jiqing ^a   Feng, Huajie ^a   Xuan, Xiaopeng ^c   Chen, Liuping ^a  

^a SUN YAT SEN UNIVERSITY   (China)

^b GUANGDONG PHARMACEUTICAL UNIVERSITY   (China)

^c HENAN NORMAL UNIVERSITY   (China)

Author keywords

and hydrogen bond; Cluster; Liquid mixture; Pyrrole water and benzene water

Indexed keywords

BENZENE; PYRROLE; WATER;

ARTICLE; ATOMS IN MOLECULES; CHEMICAL INTERACTION; CHEMICAL PARAMETERS; COMPLEX FORMATION; ENERGY DECOMPOSITION ANALYSIS; GEOMETRY; HYDROGEN BOND; LIQUID; MOLECULAR DYNAMICS; NATURAL BOND ORBITAL; PRIORITY JOURNAL; QUANTUM MECHANICS; SOLUBILITY; STRUCTURE ANALYSIS; TEMPERATURE SENSITIVITY; THEORETICAL MODEL;

EID: 84877132480     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1659-x     Document Type: Article

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