An electronic structure perspective of the promoter modes in proton transfer reactions

Journal of Physical Chemistry A

Volumn 115, Issue 13, 2011, Pages 2802-2810

  Saritha, B ^a   Durga Prasad, M ^a  

^a UNIVERSITY OF HYDERABAD   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBONDING ORBITAL; DELOCALIZATIONS; EQUILIBRIUM POSITIONS; FORCE CONSTANTS; FORMIC ACID DIMERS; HYDROGEN ATOMS; LONE PAIR; LONE PAIR ELECTRONS; PROTON MIGRATION; PROTON TRANSFER REACTIONS; TRANSITION STATE; TWO MODEL SYSTEMS; VIBRATIONAL FREQUENCIES; VIBRATIONAL MODES;

DENSITY FUNCTIONAL THEORY; DIMERS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FORMIC ACID;

PROTON TRANSFER;

FLUORINE; PROTON;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; HYDROGEN BOND;

COMPUTER SIMULATION; ELECTRONS; FLUORINE; HYDROGEN BONDING; PROTONS;

EID: 79953277082     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp108579t     Document Type: Article

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