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Volumn 15, Issue 48, 2009, Pages

Specific interaction between chloroform and the pockets of triangular annulene derivatives providing symmetry carry-Oer crystallization

Author keywords

Ab initio calculations; Annulenes; Crystal engineering; Dispersion energy; Supramolecular chemistry

Indexed keywords

AB INITIO CALCULATIONS; ANNULENES; CHEMICAL EQUATIONS; DISPERSION ENERGIES; DISPERSION ENERGY; DISPERSION FORCE; HYDROGEN ATOMS; SPECIFIC INTERACTION;

EID: 72449189149     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200901848     Document Type: Article
Times cited : (22)

References (40)
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    • a) C. S. Jones. M. J. O'Connor, M. M. Haley in Acetylene Chemistry (Eds.: F. Diederich. P.J. Stang, R. R. Tykwinski), Wiley-VCH, Weinheim, 2005, pp. 303-385:
    • (2005) Acetylene Chemistry , pp. 303-385
    • Jones, C.S.1    O'Connor, M.J.2    Haley, M.M.3
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    • Angew. Chem. Int. Ed. 2006, 45, 7526-7530;
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    • 3-symmetry
    • 3-symmetry.
  • 29
    • 72449206322 scopus 로고    scopus 로고
    • For lhe details of crystallographic analyses, see the Supporting Information.
    • For lhe details of crystallographic analyses, see the Supporting Information.
  • 30
    • 72449188864 scopus 로고    scopus 로고
    • note
    • 3) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc. cam.ac.uk/data-request/cif.
  • 31
    • 0003653494 scopus 로고    scopus 로고
    • In connection with a weak hydrogen bond such as C-H⋯X (X = O or N), a distance between C and X atoms can range from 3.0 to 4.0 Å, which is longer and more widely distributed than the distance observed in stronger hydrogen bond such as O-H⋯X (X = O or N) bond. The hydrogen bond angle C-H-X (X=O or N) of the weak hydrogen bond is also widely distributed in the range of 90 to 180°, although Desiraju and Steiner recommend a lower limit of 110° when accepting a C-H⋯O geometry as a hydrogen bond. See: a Oxford University Press, Oxford
    • In connection with a weak hydrogen bond such as C-H⋯X (X = O or N), a distance between C and X atoms can range from 3.0 to 4.0 Å, which is longer and more widely distributed than the distance observed in stronger hydrogen bond such as O-H⋯X (X = O or N) bond. The hydrogen bond angle C-H-X (X=O or N) of the weak hydrogen bond is also widely distributed in the range of 90 to 180°, although Desiraju and Steiner recommend a lower limit of 110° when accepting a C-H⋯O geometry as a hydrogen bond. See: a) G. R. Desiraju, T. Steiner, The Weak Hydrogen Bond in Structural Chemistry and Biology, Oxford University Press, Oxford, 1999;
    • (1999) The Weak Hydrogen Bond in Structural Chemistry and Biology
    • Desiraju, G.R.1    Steiner, T.2
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    • Similar rhombohedral symmetry systems of chloroform solvate and disordered solvate have been reported, see
    • Similar rhombohedral symmetry systems of chloroform solvate and disordered solvate have been reported, see: R. Thaimattam, F. Xue, J. A. R. P. Sarma, T. C. W. Mak, G. R. Desiraju, J. Am. Chem. Soc. 2001, 123, 4432-4445.
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 4432-4445
    • Thaimattam, R.1    Xue, F.2    Sarma, J.A.R.P.3    Mak, T.C.W.4    Desiraju, G.R.5
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    • 72449201766 scopus 로고    scopus 로고
    • The HF calculation can evaluate the electrostatic and exchange-repulsion interactions but cannot do the dispersion interaction, while the MP2 calculation can evaluate the dispersion interaction, since the dispersion interaction has its origin in electron correlation. Thus, the HF calculation underestimates the attraction significantly compared to the MP2 calculation when the dispersion interaction is mainly responsible for the attraction in the complex: see reference [14]
    • The HF calculation can evaluate the electrostatic and exchange-repulsion interactions but cannot do the dispersion interaction, while the MP2 calculation can evaluate the dispersion interaction, since the dispersion interaction has its origin in electron correlation. Thus, the HF calculation underestimates the attraction significantly compared to the MP2 calculation when the dispersion interaction is mainly responsible for the attraction in the complex: see reference [14].


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.