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Volumn 419, Issue 1-3, 1997, Pages 11-18

Conformational enthalpies, ΔH°[axial/equatorial], of 3- and 4-methylcyclohexanone

Author keywords

Ab initio calculations; Conformational enthalpy; Conformations; Cyclohexanone; Density functional theory; G2(MP2); Methylcyclohexanone

Indexed keywords


EID: 0346614595     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00189-9     Document Type: Article
Times cited : (4)

References (35)
  • 18
    • 0345745804 scopus 로고    scopus 로고
    • PCMODEL for Windows™ (Serena Software, Bloomington, IN, 1994). The MMX force field is an extension of N.L. Allinger's MM2 (QCPE-395, 1977) force field and includes pi routines from his MMP1 (QCPE-318). These are available from the Quantum Chemistry Program Exchange, Creative Arts Building 181, 840 State Highway 46 Bypass, Bloomington, IN 47405, Programs 395 and 318. Changes were made by J.J. Gajewski and K.E. Gilbert, 1994
    • PCMODEL for Windows™ (Serena Software, Bloomington, IN, 1994). The MMX force field is an extension of N.L. Allinger's MM2 (QCPE-395, 1977) force field and includes pi routines from his MMP1 (QCPE-318). These are available from the Quantum Chemistry Program Exchange, Creative Arts Building 181, 840 State Highway 46 Bypass, Bloomington, IN 47405, Programs 395 and 318. Changes were made by J.J. Gajewski and K.E. Gilbert, 1994.
  • 19
    • 0345745799 scopus 로고    scopus 로고
    • private communication
    • N.L. Allinger, private communication.
    • Allinger, N.L.1
  • 28
    • 0001161681 scopus 로고
    • A.D. Becke, J. Phys. Chem., 97 (1992) 9173; 98 (1993) 5648.
    • (1993) J. Phys. Chem. , vol.98 , pp. 5648
  • 30
    • 0003754095 scopus 로고
    • P. Zieshe, H. Eschrig (Eds.), Akademie Verlag, Berlin
    • J.P. Perdew, in: P. Zieshe, H. Eschrig (Eds.), Electronic Structure of Solids '91, Akademie Verlag, Berlin, 1991; J.P. Perdew, Y. Wang, Phys. Rev. B, 45 (1992) 13244; J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B, 46 (1992) 6671.
    • (1991) Electronic Structure of Solids '91
    • Perdew, J.P.1
  • 31
    • 33645898818 scopus 로고
    • J.P. Perdew, in: P. Zieshe, H. Eschrig (Eds.), Electronic Structure of Solids '91, Akademie Verlag, Berlin, 1991; J.P. Perdew, Y. Wang, Phys. Rev. B, 45 (1992) 13244; J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B, 46 (1992) 6671.
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.