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Interference Energy in C–H and C–C Bonds of Saturated Hydrocarbons: Dependence on the Type of Chain and Relationship to Bond Dissociation Energy

Vieira, Francisco Senna, Fantuzzi, Felipe, Cardozo, Thiago Messias, Chaer Nascimento, Marco Antonio (2013) Interference Energy in C–H and C–C Bonds of Saturated Hydrocarbons: Dependence on the Type of Chain and Relationship to Bond Dissociation Energy. Journal of Physical Chemistry A, 117 (19). pp. 4025-4034. ISSN 1089-5639. E-ISSN 1520-5215. (doi:10.1021/jp4005746) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:98578)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL:
https://doi.org/10.1021/jp4005746

Abstract

Interference energy for C–H and C–C bonds of a set of saturated hydrocarbons is calculated by the generalized product function energy partitioning (GPF-EP) method in order to investigate its sensitivity to the type of chain and also its contribution to the bond dissociation energy. All GPF groups corresponding to chemical bonds are calculated by use of GVB-PP wave functions to ensure the correct description of bond dissociation. The results show that the interference energies are practically the same for all the C–H bonds, presenting only small variations (0.5 kcal.mol–1) due to the structural changes in going from linear to branched and cyclic chains. A similar trend is verified for the C–C bonds, the sole exception being the cyclopropane molecule, for which only the C–C bond exhibits a more significant variation. On the other hand, although the interference energy is quantitatively the most important contribution to the bond dissociation energy (DE), one cannot predict DE only from the bond interference energy. Differences in the dissociation energies of C–C and C–H bonds due to structural changes in the saturated hydrocarbons can be mainly attributed to quasi-classical effects.

Item Type: Article
DOI/Identification number: 10.1021/jp4005746
Subjects: Q Science > QD Chemistry
Divisions: Divisions > Division of Natural Sciences > Chemistry and Forensics
Funders: Coordenação de Aperfeicoamento de Pessoal de Nível Superior (https://ror.org/00x0ma614)
National Council for Scientific and Technological Development (https://ror.org/03swz6y49)
Depositing User: Felipe Fantuzzi
Date Deposited: 01 Dec 2022 00:12 UTC
Last Modified: 02 Dec 2022 09:04 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/98578 (The current URI for this page, for reference purposes)

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