Excited-state hydrogen-bonding dynamics of trans -acetanilide in an aqueous environment: A theoretical study

Molecular Simulation

Volumn 38, Issue 1, 2012, Pages 57-65

  Zhang, Xiaoyu ^a   Zhang, Weiping ^a  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

electron transition; electronic spectra; excited state; hydrogen bond; TDDFT

Indexed keywords

AQUEOUS ENVIRONMENT; BOND STRENGTHENING; DENSITY FUNCTIONAL THEORY METHODS; ELECTRON DENSITIES; ELECTRONIC EXCITATION ENERGY; ELECTRONIC EXCITED STATE; ELECTRONIC SPECTRAL SHIFTS; ELECTRONIC SPECTRUM; FRONTIER MOLECULAR ORBITALS; GEOMETRIC STRUCTURE; HYDROGEN BONDINGS; HYDROGEN-BONDED COMPLEXES; INTERMOLECULAR HYDROGEN BONDS; OPTIMISATIONS; RED SHIFT; TDDFT; THEORETICAL STUDY; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

DIMERS; DYNAMICS; ELECTRIC EXCITATION; ELECTRON TRANSITIONS; EXCITED STATES; MOLECULAR ORBITALS;

HYDROGEN BONDS;

EID: 84863126714     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2011.602075     Document Type: Article

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