The applicability of AM1 and PM3 semi-empirical methods for the study of N-H bond dissociation enthalpies and ionisation potentials of amine type antioxidants

Polymer Degradation and Stability

Volumn 91, Issue 2, 2006, Pages 262-270

  Klein, Erik ^a   Matis, Martin ^a   Lukeš, Vladimír ^a   Cibulková, Zuzana ^a  

^a SLOVAK UNIVERSITY OF TECHNOLOGY   (Slovakia)

Author keywords

AM1 quantum chemical method; Amine; Aniline; BDE; Bond dissociation enthalpy; Ionisation potential; PM3 quantum chemical method

Indexed keywords

ANTIOXIDANTS; DISSOCIATION; ENTHALPY; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

AM1 QUANTUM CHEMICAL METHODS; BOND DISSOCIATION ENTHALPY (BDE); IONIZATION POTENTIAL; PM3 QUANTUM CHEMICAL METHODS;

NITROGEN COMPOUNDS;

EID: 27844463054     PISSN: 01413910     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.polymdegradstab.2005.05.010     Document Type: Article

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