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dc.contributor.authorMo, YR
dc.contributor.author莫亦荣
dc.contributor.authorLin, MH
dc.contributor.author林梦海
dc.contributor.authorWu, W
dc.contributor.author吴玮
dc.contributor.authorZhang, QN
dc.contributor.author张乾二
dc.contributor.authorSchleyer, PV
dc.date.accessioned2012-07-13T01:07:22Z
dc.date.available2012-07-13T01:07:22Z
dc.date.issued1999
dc.identifier.citationSCIENCE IN CHINA SERIES B-CHEMISTRY,1999,42(3):253-260zh_CN
dc.identifier.issn1006-9291
dc.identifier.urihttp://dx.doi.org/doi: 10.1007/BF02874240
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/13226
dc.description.abstractThe orbital deletion procedure is introduced, which is suited to quantitatively investigating the electronic delocalization effect in carbocations and boranes. While the routine ab initio molecular orbital methods can generate warefunctions for real systems where all electrons are delocalized, the present orbital deletion procedure can generate wavefunctions for hypothetical reference molecules where electronic delocalization effect is deactivated. The latter wave-function normally corresponds to the most stable resonance structure in terms of the resonance theory. By comparing and analyzing the delocalized and the localized wavefunctions, one can obtain a quantitative and instinct picture to show how electronic delocalization inside a molecule affects the molecular structure, energy as well as other physical properties. Two examples are detailedly discussed. The first is related to the hyperconjugation of alkyl groups in carbocations and a comparison of the order of stability of carbocations is made. The second concerns the Lewis acidity of boron trihalides where the conjugation effect among the doubly-occupied pi atonic orbitals on the halide atoms and the vacant pi atomic orbital on the boron atom plays a dominant role in determining the relative acceptor properties. The results demonstrate that the orbital deletion procedure can be used to very successfully interpret some traditional chemical intuitions and concepts in a quantitative way.zh_CN
dc.language.isoenzh_CN
dc.publisherSCIENCE PRESSzh_CN
dc.subjectelectronic delocalizationzh_CN
dc.subjectorbital deletion procedurezh_CN
dc.subjectcarbocationzh_CN
dc.subjectboron trihalidezh_CN
dc.titleOrbital deletion procedure and its applicationszh_CN
dc.typeArticlezh_CN


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