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Volumn 112, Issue 37, 2008, Pages 8797-8803

Probing intramolecular interactions in arylselenides using a property descriptor based approach

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO; BASIS SETS; CHALCOGEN ATOMS; DENSITY FUNCTIONAL THEORY METHODS; DESCRIPTOR; EXPERIMENTAL EVIDENCE; INTRA-MOLECULAR INTERACTIONS; MAIN GROUP; NON-BONDING INTERACTIONS; NUCLEUS-INDEPENDENT CHEMICAL SHIFTS; ORGANO-SELENIUM COMPOUNDS; ORGANOMETALLIC COMPOUNDS; ORTHO-PARA METHODS; SELENIDES;

EID: 53049085681     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8041395     Document Type: Article
Times cited : (9)

References (76)
  • 36
    • 53049087382 scopus 로고    scopus 로고
    • Frisch, M. J.; et al. Gaussian 98, revision A.11; Gaussian, Inc.: Pittsburgh, PA, 1998.
    • (a) Frisch, M. J.; et al. Gaussian 98, revision A.11; Gaussian, Inc.: Pittsburgh, PA, 1998.
  • 37
    • 53049097814 scopus 로고    scopus 로고
    • Gaussian, Inc, Wallingford, CT, See the Supporting Information for full citation
    • (b) Frisch, M. J.; et al. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004. See the Supporting Information for full citation.
    • (2004) Gaussian 03, revision , Issue.C.02
    • Frisch, M.J.1
  • 55
  • 70
    • 53049104658 scopus 로고    scopus 로고
    • In principle, the exothermicity of the reactions in Schemes 2 and 3 can be compared to that found experimentally, i.e., by use of enthalpies of formation of the diverse organoselenium compounds as determined by suitable calorimetric measurements. However, as evidenced by the review of Tel'noi, V. I.; Sherman, M. S. Usp. Khim. 1995, 64, 330,it is quite clear that such measurements for selenium-containing compounds are arduous, even by standards of the study of general organic compounds.
    • (c) In principle, the exothermicity of the reactions in Schemes 2 and 3 can be compared to that found experimentally, i.e., by use of enthalpies of formation of the diverse organoselenium compounds as determined by suitable calorimetric measurements. However, as evidenced by the review of Tel'noi, V. I.; Sherman, M. S. Usp. Khim. 1995, 64, 330,it is quite clear that such measurements for selenium-containing compounds are arduous, even by standards of the study of general organic compounds.
  • 71
    • 53049084268 scopus 로고    scopus 로고
    • For If the ENB values obtained at the CCSD(T), MP2, and BHandHLYP levels of theories are 10.5, 10.9, and 10.3 kcal/mol, respectively. All the calculations are done using cc-pVDZ basis set. (More details are available in ref 11b.)
    • For If the ENB values obtained at the CCSD(T), MP2, and BHandHLYP levels of theories are 10.5, 10.9, and 10.3 kcal/mol, respectively. All the calculations are done using cc-pVDZ basis set. (More details are available in ref 11b.)
  • 72
    • 53049103963 scopus 로고    scopus 로고
    • See further details of NBO analysis in Table S1in the Supporting Information.
    • See further details of NBO analysis in Table S1in the Supporting Information.
  • 73
    • 53049103824 scopus 로고    scopus 로고
    • See Figure S1 in the Supporting Information.
    • See Figure S1 in the Supporting Information.
  • 74
    • 53049083164 scopus 로고    scopus 로고
    • See Table S2 in the Supporting Information for further details.
    • See Table S2 in the Supporting Information for further details.
  • 75
    • 53049087534 scopus 로고    scopus 로고
    • 1H chemical shifts and HDR and OP methods.
    • 1H chemical shifts and HDR and OP methods.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.