Source:http://linkedlifedata.com/resource/pubmed/id/12653527
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
2
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| pubmed:dateCreated |
2003-3-25
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| pubmed:abstractText |
A new bonding orbital-connection matrix was constructed, in which the diagonal elements were assigned the chemical potentials E(1) and E(2) of two radicals R(i)* and R(j)* obtained by cutting the interested bond, and the off-diagonal elements, representing bonding connections, were assigned values 1. The eigenvalues X(1CC) and X(1CH) of the bonding orbital-connection matrix were obtained for C-C and C-H bonds, respectively. Also a steric effect parameter S(ij) was proposed for C-C bond. Using X(1CC), X(1CH), and S(ij) as bond descriptors, good correlations with the Bond Dissociation Energies (BDEs) of the C-C and C-H bonds were obtained for alkanes. The result shows that the eigenvalue of bonding orbital-connection matrix is a good descriptor for expressing the relative bond energies of C-C and C-H bonds in alkane. This work provides a new physical insight and a principally novel general approach to the evaluation of the bond dissociation energies of carbon-carbon (C-C) and carbon-hydrogen (C-H) bonds in alkane. Also it builds a simple bridge linking the adjacent matrix of radicals R(i)* and R(j)* with the BDE of R(i)-R(j) and R(i)-H. Furthermore, the Heat of Atomization (HA) and Heat of Formation in Gas (HFG(0)) of alkane can be estimated well with the parameters X(1CC), X(1CH), and S(ij).
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:issn |
0095-2338
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:volume |
43
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
600-8
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| pubmed:dateRevised |
2003-11-4
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| pubmed:articleTitle |
A new approach of evaluating bond dissociation energy from eigenvalue of bonding orbital-connection matrix for C-C and C-H bonds in alkane.
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| pubmed:affiliation |
Department of Chemistry, Xiangtan Normal University, Xiangtan, 411201, People's Republic of China. czcao@xtnu.edu.cn
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| pubmed:publicationType |
Journal Article
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