1,3 Geminal interactions as the possible trend setting factors for C-H and C-C bond energies in alkanes. Support from a density functional theory based bond energy decomposition study

Journal of Organic Chemistry

Volumn 71, Issue 24, 2006, Pages 9208-9211

  Mitoraj, Mariusz ^a,b   Zhu, Hungjuan ^a   Michalak, Artur ^a,b   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

^b JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION; CHEMICAL BONDS; DECOMPOSITION; PROBABILITY DENSITY FUNCTION;

ATOMIZATION ENERGIES; BOND ENERGIES; STERIC EFFECTS;

PARAFFINS;

ALKANE; CARBON; HYDROGEN;

ARTICLE; DENSITY FUNCTIONAL THEORY; ENERGY; GEOMETRY; MOLECULAR INTERACTION;

ALKANES; CARBON; HYDROGEN; HYDROGEN BONDING; THERMODYNAMICS;

EID: 33751579925     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo061658j     Document Type: Article

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