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Volumn 12, Issue 14, 2006, Pages 3821-3828

The effect of multiple substituents on sandwich and T-shaped π-π interactions

Author keywords

Ab initio calculations; Molecular recognition; Pi interactions; Substituent effects supramolecular chemistry

Indexed keywords

BENZENE; DISPERSIONS; ELECTROSTATICS; MOLECULAR ORIENTATION; PERTURBATION TECHNIQUES; REACTION KINETICS; SANDWICH STRUCTURES; SUPRAMOLECULAR CHEMISTRY;

EID: 33646527167     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200501316     Document Type: Article
Times cited : (196)

References (44)
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    • Angew. Chem. Int. Ed. 2003, 42, 1210-1250.
    • (2003) Angew. Chem. Int. Ed. , vol.42 , pp. 1210-1250
  • 32
    • 33646497352 scopus 로고    scopus 로고
    • note
    • While it is certainly true that substitution will affect the strength of the π-π interaction between the phenyl groups in their minimum energy conformation, the substituents may also affect the energy of the rotation barrier, leading to the possibility of a nontrivial relationship between the strength of the π-π interaction and the rotational barrier height.
  • 37
    • 33646505435 scopus 로고    scopus 로고
    • note
    • For substituted monomers, the ring is slightly deformed from hexagonal. The geometric center may be obtained by computing the center of mass of a ring with the same geometry, but with equal masses for each atom.
  • 40
    • 33646507571 scopus 로고    scopus 로고
    • note
    • MOLPRO, a package of ab initio programs designed by H.-J.Werner and P. J. Knowles, version 2002.1, R. D. Amos, A. Bernhardsson, A. Berning, P. Celani, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, P. J. Knowles, T. Korona, R. Lindh, A. W. Lloyd, S. J. McNicholas, F. R. Manby, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schtz, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, H.-J. Werner.
  • 43
    • 33646516110 scopus 로고    scopus 로고
    • note
    • 3 (aniline).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.