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Volumn 81, Issue 1, 2003, Pages 14-30

An ab initio study of conformations and IR spectra of 5-substituted 1,3-cyclopentadienes

Author keywords

Ab initio; Cyclopentadiene; Spectra

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; CONFORMATIONS; INFRARED SPECTROSCOPY;

EID: 0037262673     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v02-192     Document Type: Article
Times cited : (10)

References (79)
  • 9
    • 0345056358 scopus 로고
    • Chemistry Department, Memorial University of Newfoundland, St. John's, NF, Canada
    • R.A. Poirier, M.R. Peterson, and A. Yadav. 1990. MUNGAUSS [computer program]. Chemistry Department, Memorial University of Newfoundland, St. John's, NF, Canada.
    • (1990) MUNGAUSS [Computer Program]
    • Poirier, R.A.1    Peterson, M.R.2    Yadav, A.3
  • 12
    • 11744283687 scopus 로고
    • H, Li-F
    • H, Li-F: W.J. Hehre, R.F. Stewart, and J.A. Pople. J. Chem. Phys. 51, 2657 (1969).; He,Ne,Na-Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, and J.A. Pople. J. Chem. Phys. 52, 2769 (1970).; K, Ca, Ga-Kr: W.J. Pietro, B.A. Levi, W.J. Hehre, and R.F. Stewart. Inorg. Chem. 19, 2225 (1980).; Rb, Se, In-Xe: W.J. Pietro, E.S. Blurock, R.F. Hour, W.J. Hehre, D.J. Defrees, and R.F. Stewart. Inorg. Chem. 20, 3650 (1981).
    • (1969) J. Chem. Phys. , vol.51 , pp. 2657
    • Hehre, W.J.1    Stewart, R.F.2    Pople, J.A.3
  • 13
    • 36849104916 scopus 로고
    • He,Ne,Na-Ar
    • H, Li-F: W.J. Hehre, R.F. Stewart, and J.A. Pople. J. Chem. Phys. 51, 2657 (1969).; He,Ne,Na-Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, and J.A. Pople. J. Chem. Phys. 52, 2769 (1970).; K, Ca, Ga-Kr: W.J. Pietro, B.A. Levi, W.J. Hehre, and R.F. Stewart. Inorg. Chem. 19, 2225 (1980).; Rb, Se, In-Xe: W.J. Pietro, E.S. Blurock, R.F. Hour, W.J. Hehre, D.J. Defrees, and R.F. Stewart. Inorg. Chem. 20, 3650 (1981).
    • (1970) J. Chem. Phys. , vol.52 , pp. 2769
    • Hehre, W.J.1    Ditchfield, R.2    Stewart, R.F.3    Pople, J.A.4
  • 14
    • 0000464928 scopus 로고
    • K, Ca, Ga-Kr
    • H, Li-F: W.J. Hehre, R.F. Stewart, and J.A. Pople. J. Chem. Phys. 51, 2657 (1969).; He,Ne,Na-Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, and J.A. Pople. J. Chem. Phys. 52, 2769 (1970).; K, Ca, Ga-Kr: W.J. Pietro, B.A. Levi, W.J. Hehre, and R.F. Stewart. Inorg. Chem. 19, 2225 (1980).; Rb, Se, In-Xe: W.J. Pietro, E.S. Blurock, R.F. Hour, W.J. Hehre, D.J. Defrees, and R.F. Stewart. Inorg. Chem. 20, 3650 (1981).
    • (1980) Inorg. Chem. , vol.19 , pp. 2225
    • Pietro, W.J.1    Levi, B.A.2    Hehre, W.J.3    Stewart, R.F.4
  • 15
    • 0001501611 scopus 로고
    • Rb, Se, In-Xe
    • H, Li-F: W.J. Hehre, R.F. Stewart, and J.A. Pople. J. Chem. Phys. 51, 2657 (1969).; He,Ne,Na-Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, and J.A. Pople. J. Chem. Phys. 52, 2769 (1970).; K, Ca, Ga-Kr: W.J. Pietro, B.A. Levi, W.J. Hehre, and R.F. Stewart. Inorg. Chem. 19, 2225 (1980).; Rb, Se, In-Xe: W.J. Pietro, E.S. Blurock, R.F. Hour, W.J. Hehre, D.J. Defrees, and R.F. Stewart. Inorg. Chem. 20, 3650 (1981).
    • (1981) Inorg. Chem. , vol.20 , pp. 3650
    • Pietro, W.J.1    Blurock, E.S.2    Hour, R.F.3    Hehre, W.J.4    Defrees, D.J.5    Stewart, R.F.6
  • 16
    • 2442617487 scopus 로고
    • H-Ne
    • H-Ne: J.S. Binkley, J.A. Pople, and W.J. Hehre. J. Am. Chem. Soc. 102, 939 (1980).; Na-Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro, and W.J. Hehre. J. Am. Chem. Soc. 104, 2797 (1982). K,Ca: Ga-Kr,Rb,Sr,In-Xe: K.D. Dobbs and W.J. Hehre. J. Comput. Chem. 7, 359 (1986).
    • (1980) J. Am. Chem. Soc. , vol.102 , pp. 939
    • Binkley, J.S.1    Pople, J.A.2    Hehre, W.J.3
  • 17
    • 33845555195 scopus 로고
    • Na-Ar
    • H-Ne: J.S. Binkley, J.A. Pople, and W.J. Hehre. J. Am. Chem. Soc. 102, 939 (1980).; Na-Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro, and W.J. Hehre. J. Am. Chem. Soc. 104, 2797 (1982). K,Ca: Ga-Kr,Rb,Sr,In-Xe: K.D. Dobbs and W.J. Hehre. J. Comput. Chem. 7, 359 (1986).
    • (1982) J. Am. Chem. Soc. , vol.104 , pp. 2797
    • Gordon, M.S.1    Binkley, J.S.2    Pople, J.A.3    Pietro, W.J.4    Hehre, W.J.5
  • 18
    • 84988141861 scopus 로고
    • K,Ca: Ga-Kr,Rb,Sr,In-Xe
    • H-Ne: J.S. Binkley, J.A. Pople, and W.J. Hehre. J. Am. Chem. Soc. 102, 939 (1980).; Na-Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro, and W.J. Hehre. J. Am. Chem. Soc. 104, 2797 (1982). K,Ca: Ga-Kr,Rb,Sr,In-Xe: K.D. Dobbs and W.J. Hehre. J. Comput. Chem. 7, 359 (1986).
    • (1986) J. Comput. Chem. , vol.7 , pp. 359
    • Dobbs, K.D.1    Hehre, W.J.2
  • 19
    • 0347170005 scopus 로고
    • C-F 6-31G
    • C-F 6-31G: W.J. Hehre, R. Ditchfield, and J.A. Pople. J. Chem. Phys. 56, 2257 (1972).; H, C-F polarization functions: P.C. Hariharan and J.A. Pople. Theor. Chim. Acta (Berlin), 28, 213 (1973).; Na-Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. Defrees, and J.A. Pople. J. Chem. Phys. 77, 3654 (1982).
    • (1972) J. Chem. Phys. , vol.56 , pp. 2257
    • Hehre, W.J.1    Ditchfield, R.2    Pople, J.A.3
  • 20
    • 33748545144 scopus 로고
    • H, C-F polarization functions
    • C-F 6-31G: W.J. Hehre, R. Ditchfield, and J.A. Pople. J. Chem. Phys. 56, 2257 (1972).; H, C-F polarization functions: P.C. Hariharan and J.A. Pople. Theor. Chim. Acta (Berlin), 28, 213 (1973).; Na-Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. Defrees, and J.A. Pople. J. Chem. Phys. 77, 3654 (1982).
    • (1973) Theor. Chim. Acta (Berlin) , vol.28 , pp. 213
    • Hariharan, P.C.1    Pople, J.A.2
  • 25
    • 0344194144 scopus 로고    scopus 로고
    • Ph.D. Thesis. Memorial University, St. John's, NF. Chapter 3, section 1 of this thesis contains a discussion of the STO-3G, 3-21G, and 6-31G* Hartree-Fock calculations
    • C.C. Pye. Ph.D. Thesis. Memorial University, St. John's, NF (1997). Chapter 3, section 1 (pp 44-78) of this thesis contains a discussion of the STO-3G, 3-21G, and 6-31G* Hartree-Fock calculations.
    • (1997) , pp. 44-78
    • Pye, C.C.1
  • 65
    • 0345418436 scopus 로고
    • A.P. Hagen and P.J. Russo. Inorg. Nucl. Chem. Lett. 6, 507 (1970); Inorg. Synth. 7, 172 (1977).
    • (1977) Inorg. Synth. , vol.7 , pp. 172
  • 71
    • 24844447538 scopus 로고
    • S.R. Stobart. J. Organometal. Chem. 33, C11 (1971); P. C. Angus and S. R. Stobart. J. Chem. Soc., Dalton Trans. 2374 (1973).
    • (1971) J. Organometal. Chem. , vol.33
    • Stobart, S.R.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.