The linear relationship between Koopmans' and hydrogen bond energies for some simple carbonyl molecules

Journal of the Brazilian Chemical Society

Volumn 13, Issue 6, 2002, Pages 800-805

  Bruns, Roy E ^a   Haiduke, Roberto L A ^a   Do Amaral, Antonia T ^b  

^a UNIVERSITY OF CAMPINAS   (Brazil)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

Atomic charges; Hydrogen bonding; Koopmans'energy; QSAR

Indexed keywords

CALCULATION; CONFERENCE PAPER; CORRELATION ANALYSIS; ELECTRIC POTENTIAL; HYDROGEN BOND; MOLECULAR INTERACTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

EID: 0036983068     PISSN: 01035053     EISSN: None     Source Type: Journal    
DOI: 10.1590/S0103-50532002000600011     Document Type: Conference Paper

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