Density functional studies of closed-shell attractions of S(AuPH3)2 and HS(AuPH3)2 + and their dimers

Journal of Molecular Modeling

Volumn 15, Issue 5, 2009, Pages 461-468

  Fang, Hua ^a   Zhang, Xiao Gang ^a   Wang, Shu Guang ^b  

^a NANJING UNIVERSITY OF AERONAUTICS AND ASTRONAUTICS   (China)

^b SHANGHAI JIAO TONG UNIVERSITY   (China)

Author keywords

Aurophilic interaction; Bond energy decomposition; Closed shell; Density functional; Electronic structure; Mulliken population

Indexed keywords

DIMER; GOLD COMPLEX; MONOMER; PHOSPHOROTHIOIC ACID DERIVATIVE;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL PARAMETERS; CHEMICAL STRUCTURE; CONTROLLED STUDY; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; EXPERIMENTAL DESIGN; MOLECULAR INTERACTION; MOLECULAR STABILITY; PRIORITY JOURNAL; QUANTUM CHEMISTRY; REPRODUCIBILITY; STRUCTURE ANALYSIS;

DIMERIZATION; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ORGANOGOLD COMPOUNDS; QUANTUM THEORY; THERMODYNAMICS;

EID: 63249096522     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0427-4     Document Type: Article

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