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Volumn 45, Issue 4, 2006, Pages 625-629

The importance of inter- and intramolecular van der waals interactions in organic reactions: The dimerization of anthracene revisited

Author keywords

Ab initio calculations; Anthracene; Density functional calculations; Noncovalent interactions; Solvent effects

Indexed keywords

AB INITIO CALCULATIONS; ANTHRACENE; DENSITY FUNCTIONAL CALCULATIONS; NONCOVALENT INTERACTIONS; SOLVENT EFFECTS;

EID: 31044437519     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200502440     Document Type: Review
Times cited : (134)

References (45)
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    • (2003) Angew. Chem. Int. Ed. , vol.42 , pp. 1210-1250
  • 18
    • 31044441726 scopus 로고    scopus 로고
    • note
    • This qualitative view is supported by the T1 diagnostics of the QCISD calculations, the smallness of the (T) contribution, as well as exploratory MR-MP2 computations.
  • 28
    • 31044444871 scopus 로고    scopus 로고
    • note
    • There is an additional correlation effect arising from the formal conversion of four π electrons in 1 into two σ bonds in 2 which is also not accounted for accurately by DFT.
  • 29
    • 31044441436 scopus 로고    scopus 로고
    • note
    • -1, respectively.
  • 30
    • 31044444736 scopus 로고    scopus 로고
    • note
    • -1. The thus obtained endothermicity of the dissociation is in full agreement with our theoretical results.
  • 31
    • 31044446211 scopus 로고    scopus 로고
    • note
    • Data obtained for nonpolar solutes in a nonpolar solvents are usually taken as substitutes for the gas phase.
  • 34
    • 0041941781 scopus 로고    scopus 로고
    • Universität Karlsruhe
    • TURBOMOLE (Vers. 5.6): R. Ahlrichs et al, Universität Karlsruhe 2003; see also: http://www.turbomole.com.
    • (2003) TURBOMOLE (Vers. 5.6)
    • Ahlrichs, R.1
  • 35
    • 0039209924 scopus 로고
    • A. Schäfer, C. Huber, R. Ahlrichs, J. Chem. Phys. 1994, 100, 5829 - 5835; the basis sets are available from the TURBOMOLE homepage through the FTP Server Button (in the subdirectories basen, jbasen, and cbasen); see http://www.turbomole.com.
    • (1994) J. Chem. Phys. , vol.100 , pp. 5829-5835
    • Schäfer, A.1    Huber, C.2    Ahlrichs, R.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.