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Volumn 13, Issue 27, 2007, Pages 7731-7744

The concept of protobranching and its many paradigm shifting implications for energy evaluations

Author keywords

Aromaticity; Hyperconjugation; Protobranching; Ring strain

Indexed keywords

BENZENE; BUTADIENE; CHEMICAL BONDS; ISOMERS; METHANE; RESONANCE;

EID: 34748902875     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200700602     Document Type: Article
Times cited : (189)

References (117)
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    • Protobranching is defined as the net stabilizing 1,3-alkyl-alkyl interactions present in linear, branched, and most cycloalkanes, but not in methane or ethane. Since straight chains are not branched topologically (proto: being the parent form of).
    • Protobranching is defined as the net stabilizing 1,3-alkyl-alkyl interactions present in linear, branched, and most cycloalkanes, but not in methane or ethane. Since straight chains are not branched topologically (proto: being the parent form of).
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    • Note that bond energies are not equivalent to bond dissociation energies.
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    • Experimental data for higher n-alkanes at 298 K actually refer to Boltzmann distributions of various conformations: this progressive complication contributes to the uncertainty of individual values. but has not been considered here.
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    • CCSD(T) energies were computed using single point calculations at the MP2/6-31H++G(d,p) geometry as well as MP2 ZPE and thermal corrections.
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    • A further example of this warning, in the context of proton affinities of halogenated carbanions, is the admonishment by F. M. Bickelhaupt, H. Herman, G. Boche, Angew. Chem. 2006, 118, 838;
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.