Degenerate intermolecular and intramolecular proton-transfer reactions: Electronic structure of the transition states

Journal of Physical Chemistry A

Volumn 113, Issue 29, 2009, Pages 8147-8151

  Mandal, Tarun K ^a   Pati, Swapan K ^b   Datta, Ayan ^c  

^a HALDIA INSTITUTE OF TECHNOLOGY   (India)

^b JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

^c INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH   (India)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE SEPARATIONS; COMPUTATIONAL TOOLS; DENSITY FUNCTIONAL THEORY CALCULATIONS; GROUND-STATE STRUCTURES; HYDROGEN-BONDED COMPLEXES; HYDROGEN-TRANSFER REACTIONS; INTRAMOLECULAR PROTON-TRANSFER; ND: YAG; POLARIZABILITY; PROTON TRANSFER REACTIONS; TRANSITION STATE;

COMPLEXATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; HYDROGEN; HYDROGEN BONDS; PROTONS;

PROTON TRANSFER;

1 NAPHTHYLAMINE; 1,8 BIS(DIMETHYLAMINO)NAPHTHALENE; 1,8-BIS(DIMETHYLAMINO)NAPHTHALENE; ACETIC ACID; DRUG DERIVATIVE; FORMIC ACID; FORMIC ACID DERIVATIVE; PROTON; TRIFLUOROACETIC ACID;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DIMERIZATION; ELECTRON; HYDROGEN BOND; QUANTUM THEORY;

1-NAPHTHYLAMINE; ACETIC ACID; DIMERIZATION; ELECTRONS; FORMIC ACIDS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTONS; QUANTUM THEORY; TRIFLUOROACETIC ACID;

EID: 67650851339     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9044513     Document Type: Article

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77. 2O molecule was performed in a single Intel core-2-duo processor with 2.4 GHz clock speed and 1 GB RAM. For the same external memory provided, a polarizability calculation in G03 at B3LYP/6-31G(d) level takes a CPU time of 3.0 s while a frequency calculation at the same level of theory takes 7.0 s.