Time-dependent density functional theory study of the excited-state dihydrogen bonding: Clusters of 2-pyridone with diethylmethylsilane and triethylgermanium

Journal of Molecular Modeling

Volumn 17, Issue 8, 2011, Pages 1891-1897

  Wei, Ning Ning ^a   Hao, Ce ^a   Tan, Jiao Jie ^a   Zhao, Guangyan ^b   Li, Ruizhou ^b   Xiu, Zhilong ^a   Qiu, Jieshan ^a  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^b HEBEI UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Density functional theory; Dihydrogen bond; Electronically excited state; Locally excited state; Time dependent density functional theory

Indexed keywords

2 PYRIDONE DERIVATIVE; CARBON; DIETHYLMETHYLSILANE; GERMANIUM DERIVATIVE; HYDROGEN; NITROGEN; OXYGEN; SILANE DERIVATIVE; TRIETHYLGERMANIUM; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; CONFORMATION; DENSITY FUNCTIONAL THEORY; DIHYDROGEN BOND; HYDROGEN BOND; MOLECULAR INTERACTION; OSCILLATION; PRIORITY JOURNAL;

COMPUTER SIMULATION; ELECTRONICS; GERMANIUM; HYDROGEN BONDING; MOLECULAR CONFORMATION; ORGANOMETALLIC COMPOUNDS; PYRIDONES;

EID: 80051790397     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0896-0     Document Type: Article

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