DFT B3-LYP/3-21G geometry optimisation and effective charge values calculations for azodiazaphenanthrenes and acylaminodiazaphenanthrenes

Journal of Molecular Structure

Volumn 830, Issue 1-3, 2007, Pages 94-99

  Chrzastek, L ^a   Peszke, J ^a   Sliwa W ^a  

^a JAN DLUGOSZ UNIVERSITY   (Poland)

Author keywords

Calculations; Effective charge; Geometry optimisation; Wavenumber

Indexed keywords

COMPUTATIONAL GEOMETRY; COMPUTER SIMULATION; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

EFFECTIVE CHARGE; GEOMETRY OPTIMIZATION; OPTIMISED GEOMETRY; WAVENUMBER;

OLEFINS;

EID: 33846826998     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2006.06.035     Document Type: Article

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