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Volumn 67, Issue 20, 2002, Pages 7057-7065

Theoretical study of alkyl-π and aryl-π interactions. Reconciling theory and experiment

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; ELECTROSTATICS; QUANTUM THEORY; SOLVENTS;

EID: 84961978175     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo0201225     Document Type: Article
Times cited : (125)

References (83)
  • 61
    • 84962378744 scopus 로고    scopus 로고
    • note
    • LMP2 calculations, which are suggested to be BSSE-free, lead to spurious results in model calculations and were not used for the study of Wilcox's molecules.
  • 80
    • 84962345304 scopus 로고    scopus 로고
    • note
    • int. Interaction energies are displayed in Tables S2 and S3.
  • 81
    • 84962350424 scopus 로고    scopus 로고
    • note
    • There is a systematic (and unexplained) tendency of theoretical calculations to slightly overestimate the stability of the cis conformer of the amino derivatives of compounds I and II according to experimental results.
  • 82
    • 84962350422 scopus 로고    scopus 로고
    • note
    • 2, or CN (ONIOM) derivative.
  • 83
    • 84962350427 scopus 로고    scopus 로고
    • note
    • This is done by "removing all the backbone" of Wilcox's compounds, maintaining the relative orientation found in B3LYP optimizations. For the tetrafluoro and nitro derivatives also the perfect T-shaped orientation is considered.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.