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Trends in R-X Bond Dissociation Energies (R-center dot = Me, Et, i-Pr, t-Bu, X-center dot = H, Me, Cl, OH)
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- Zhang, Igor Ying (author)
- KTH,Teoretisk kemi
- Wu, Jianming (author)
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- Luo, Yi (author)
- KTH,Teoretisk kemi
- show more...
- Xu, Xin (author)
- show less...
- (creator_code:org_t)
- 2010-04-20
- 2010
- English.
- In: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 6:5, s. 1462-1469
- Journal article (peer-reviewed)
Abstract
Subject headings
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- Trends for R X bond dissociation energies have been examined with density functional methods of B3LYP, BMK, M06-2X, MC3MPW, B2PLYP, MCG3-MPW, and XYG3, as well as 03, MCG3/3, G3X, and 04 theories as functions of alkylation (i.e., IT = Me, Et, i-Pr, (-Bu) and X' substitution (i.e., X' = H, Me, Cl, OH). The results highlight the physical origin of success or failure of each method and demonstrate the good agreement with experimental results for G4, MCG3-MPW, and XYG3. The last holds great promise as a reliable method that is applicable to larger systems.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Keyword
- Physical chemistry
- Fysikalisk kemi
- Atomic and molecular physics
- Atom- och molekylfysik
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- ref (subject category)
- art (subject category)
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