Computational notes on the reactivity of some functional groups

Journal of Computational and Theoretical Nanoscience

Volumn 6, Issue 7, 2009, Pages 1523-1526

  Ibrahim, Medhat ^a   Mahmoud, Abdel Aziz ^a  

^a NATIONAL RESEARCH CENTRE   (Egypt)

Author keywords

DFT; Functional groups; PM3; Thermodynamical parameters; Vibrational spectrum

Indexed keywords

DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT; DYNAMIC BEHAVIORS; HEAT OF FORMATION; PM3; STATIC BEHAVIORS; THERMODYNAMICAL PARAMETERS;

ALDEHYDES; AMIDES; ELECTRIC DIPOLE MOMENTS; FUNCTIONAL GROUPS; PROBABILITY DENSITY FUNCTION; THERMOCHEMISTRY; VIBRATIONAL SPECTRA;

DENSITY FUNCTIONAL THEORY;

EID: 70349299910     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2009.1205     Document Type: Article

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