Time-dependent density functional theory study on excited-state dihydrogen bonding O-H⋯H-Ge of the dihydrogen-bonded phenol-triethylgermanium complex

Journal of Computational Chemistry

Volumn 31, Issue 16, 2010, Pages 2853-2858

  Wei, Ning Ning ^a   Hao, Ce ^a   Xiu, Zhilong ^a   Chen, Jingwen ^a   Qiu, Jieshan ^a  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Dihydrogen bonding; Electronically excited state; Infrared spectra; Time dependent density functional theory

Indexed keywords

BINDING ENERGY; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; GERMANIUM; GROUND STATE; HYDROGEN BONDS; MOLECULAR ORBITALS; PHENOLS; SPECTROSCOPY;

DIHYDROGEN BONDING; ELECTRONIC EXCITATION; ELECTRONICALLY EXCITED STATE; FRONTIER MOLECULAR ORBITALS; INFRARED SPECTRUM; LOWER FREQUENCIES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VIBRATIONAL MODES;

EXCITED STATES;

GERMANIUM; HYDROGEN; ORGANOMETALLIC COMPOUND; PHENOL DERIVATIVE;

ARTICLE; CHEMISTRY; HYDROGEN BOND; MOLECULAR DYNAMICS; QUANTUM THEORY; TIME; VIBRATION;

GERMANIUM; HYDROGEN; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; ORGANOMETALLIC COMPOUNDS; PHENOLS; QUANTUM THEORY; TIME FACTORS; VIBRATION;

EID: 79952115040     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21579     Document Type: Article

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