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Volumn 100, Issue 9, 1996, Pages 3818-3824

Influence of chair-to-chair reversal transitions on the dipole moment of 5-(acetoxymethyl)-5-ethyl-1,3-dioxacyclohexane

Author keywords

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Indexed keywords


EID: 33748495801     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952407+     Document Type: Article
Times cited : (11)

References (31)
  • 8
    • 33748478468 scopus 로고
    • Doctoral Thesis, Leiden University, Leiden, The Netherlands
    • Heijboer, J. Doctoral Thesis, Leiden University, Leiden, The Netherlands, 1972.
    • (1972)
    • Heijboer, J.1
  • 11
    • 85033035788 scopus 로고    scopus 로고
    • Reference 7, p 24
    • Reference 7, p 24.
  • 18
    • 85033064760 scopus 로고    scopus 로고
    • QCPE, Department of Chemistry, Indiana University, Bloomington, IN 47405
    • QCPE, Department of Chemistry, Indiana University, Bloomington, IN 47405.
  • 19
    • 85033059075 scopus 로고    scopus 로고
    • containing the AM1 procedure is included in the Sybyl package by agreement between Tripos and the QCPE
    • The MOPAC program (version 5.0) containing the AM1 procedure is included in the Sybyl package by agreement between Tripos and the QCPE.
    • The MOPAC Program (Version 5.0)
  • 20
    • 85033069250 scopus 로고    scopus 로고
    • note
    • The following analysis is only qualitative and is presented just for illustrative purposes. Besides the possible inductive effects among these two contributions, which are not taken into account, modifications of bond lengths and bond angles produced during the MD simulations could originate dipole moments out of this expected range.
  • 21
    • 0003882305 scopus 로고
    • Freeman and Co.: San Francisco, CA, Rahara Enterprises: El Cerrito, CA
    • McClellan, A. L. Tables of Experimental Dipole Moments; Freeman and Co.: San Francisco, CA, 1963, Vol. I; Rahara Enterprises: El Cerrito, CA, 1974, Vol. II;
    • (1963) Tables of Experimental Dipole Moments , vol.1-2
    • McClellan, A.L.1
  • 25
    • 85033048994 scopus 로고    scopus 로고
    • note
    • The number of visits to a given conformation that are produced during the MD simulation is evaluated by the program by counting how many points along the trajectory are in the desired conformation while the previous one is not in the same conformation. Each of these points represents the starting of a new visit.
  • 26
    • 85033069690 scopus 로고    scopus 로고
    • note
    • The probability distributions for the rotational angles, either taken to be independent or correlated, were computed within intervals of 10°. Thus, the value p(φ) was obtained by counting how many conformations had the value of this rotational angle within the range φ ± 5° and dividing this number by the total number of conformations generated along the MD simulation.
  • 28
    • 33748517972 scopus 로고
    • Stereodynamics of Alcohols, Ethers, Thio Ethers and Related Compounds
    • Patai, S., Ed.; Interscience: New York, Chapter 5
    • Bushweller, C. H.; Gianni, M. H. Stereodynamics of Alcohols, Ethers, Thio Ethers and Related Compounds. In The Chemistry of Functional Groups, Supplement E; Patai, S., Ed.; Interscience: New York, 1980; Chapter 5.
    • (1980) The Chemistry of Functional Groups , Issue.SUPPL. E
    • Bushweller, C.H.1    Gianni, M.H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.