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Volumn 62, Issue 5, 1997, Pages 515-520

Density functional theory study of difluorovinylidene isomerization to difluoroacetylene

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EID: 0000390941     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1997)62:5<515::AID-QUA8>3.0.CO;2-Z     Document Type: Article
Times cited : (16)

References (51)
  • 1
    • 0003569570 scopus 로고
    • Oxford University Press, New York
    • R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989); J. Labanowski and J. W. Andzelm, Eds., Density Functional Methods in Chemistry (Springer-Verlag, New York, 1991); J. M. Seminario and P. Politzer, Eds., Modern Density Functional Theory A Tool for Chemistry (Elsevier, Amsterdam, 1995).
    • (1989) Density Functional Theory of Atoms and Molecules
    • Parr, R.G.1    Yang, W.2
  • 2
    • 0003442182 scopus 로고
    • Springer-Verlag, New York
    • R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989); J. Labanowski and J. W. Andzelm, Eds., Density Functional Methods in Chemistry (Springer-Verlag, New York, 1991); J. M. Seminario and P. Politzer, Eds., Modern Density Functional Theory A Tool for Chemistry (Elsevier, Amsterdam, 1995).
    • (1991) Density Functional Methods in Chemistry
    • Labanowski, J.1    Andzelm, J.W.2
  • 3
    • 0003622715 scopus 로고
    • Elsevier, Amsterdam
    • R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989); J. Labanowski and J. W. Andzelm, Eds., Density Functional Methods in Chemistry (Springer-Verlag, New York, 1991); J. M. Seminario and P. Politzer, Eds., Modern Density Functional Theory A Tool for Chemistry (Elsevier, Amsterdam, 1995).
    • (1995) Modern Density Functional Theory A Tool for Chemistry
    • Seminario, J.M.1    Politzer, P.2
  • 6
    • 0000327514 scopus 로고
    • R. O. Jones, J. Chem. Phys. 71, 1300 (1979); D. A. Dixon, J. Andzelm, G. Fitzgerald, and E. Wimmer, J. Chem. Phys. 95, 9197 (1991); D. A. Dixon and R. L. DeKock J. Chem. Phys. 97 1157 (1992); R. O. Jones, J. Chem. Phys. 82, 325 (1985); A. D. Becke, J. Chem. Phy. 84, 4524 (1986).
    • (1979) J. Chem. Phys. , vol.71 , pp. 1300
    • Jones, R.O.1
  • 7
    • 3342999042 scopus 로고
    • R. O. Jones, J. Chem. Phys. 71, 1300 (1979); D. A. Dixon, J. Andzelm, G. Fitzgerald, and E. Wimmer, J. Chem. Phys. 95, 9197 (1991); D. A. Dixon and R. L. DeKock J. Chem. Phys. 97 1157 (1992); R. O. Jones, J. Chem. Phys. 82, 325 (1985); A. D. Becke, J. Chem. Phy. 84, 4524 (1986).
    • (1991) J. Chem. Phys. , vol.95 , pp. 9197
    • Dixon, D.A.1    Andzelm, J.2    Fitzgerald, G.3    Wimmer, E.4
  • 8
    • 0011492439 scopus 로고
    • R. O. Jones, J. Chem. Phys. 71, 1300 (1979); D. A. Dixon, J. Andzelm, G. Fitzgerald, and E. Wimmer, J. Chem. Phys. 95, 9197 (1991); D. A. Dixon and R. L. DeKock J. Chem. Phys. 97 1157 (1992); R. O. Jones, J. Chem. Phys. 82, 325 (1985); A. D. Becke, J. Chem. Phy. 84, 4524 (1986).
    • (1992) J. Chem. Phys. , vol.97 , pp. 1157
    • Dixon, D.A.1    DeKock, R.L.2
  • 9
    • 0013663977 scopus 로고
    • R. O. Jones, J. Chem. Phys. 71, 1300 (1979); D. A. Dixon, J. Andzelm, G. Fitzgerald, and E. Wimmer, J. Chem. Phys. 95, 9197 (1991); D. A. Dixon and R. L. DeKock J. Chem. Phys. 97 1157 (1992); R. O. Jones, J. Chem. Phys. 82, 325 (1985); A. D. Becke, J. Chem. Phy. 84, 4524 (1986).
    • (1985) J. Chem. Phys. , vol.82 , pp. 325
    • Jones, R.O.1
  • 10
    • 0039892284 scopus 로고
    • R. O. Jones, J. Chem. Phys. 71, 1300 (1979); D. A. Dixon, J. Andzelm, G. Fitzgerald, and E. Wimmer, J. Chem. Phys. 95, 9197 (1991); D. A. Dixon and R. L. DeKock J. Chem. Phys. 97 1157 (1992); R. O. Jones, J. Chem. Phys. 82, 325 (1985); A. D. Becke, J. Chem. Phy. 84, 4524 (1986).
    • (1986) J. Chem. Phy. , vol.84 , pp. 4524
    • Becke, A.D.1
  • 11
    • 0002822866 scopus 로고    scopus 로고
    • B. S. Jursic, Int. J. Quantum Chem. 57, 213 (1996); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 54, 161 (1995); B. S. Jursic, Chem. Phys. Lett. 236, 206 (1995); B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Mol. Struct. (Theochem) (in press); B. S. Jursic, Struct. Chem. (in press).
    • (1996) Int. J. Quantum Chem. , vol.57 , pp. 213
    • Jursic, B.S.1
  • 12
    • 84987055346 scopus 로고
    • B. S. Jursic, Int. J. Quantum Chem. 57, 213 (1996); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 54, 161 (1995); B. S. Jursic, Chem. Phys. Lett. 236, 206 (1995); B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Mol. Struct. (Theochem) (in press); B. S. Jursic, Struct. Chem. (in press).
    • (1995) Int. J. Quantum Chem. , vol.54 , pp. 161
    • Jursic, B.S.1    Zdravkovski, Z.2
  • 13
    • 24444463226 scopus 로고
    • B. S. Jursic, Int. J. Quantum Chem. 57, 213 (1996); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 54, 161 (1995); B. S. Jursic, Chem. Phys. Lett. 236, 206 (1995); B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Mol. Struct. (Theochem) (in press); B. S. Jursic, Struct. Chem. (in press).
    • (1995) Chem. Phys. Lett. , vol.236 , pp. 206
    • Jursic, B.S.1
  • 14
    • 0002822866 scopus 로고    scopus 로고
    • in press
    • B. S. Jursic, Int. J. Quantum Chem. 57, 213 (1996); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 54, 161 (1995); B. S. Jursic, Chem. Phys. Lett. 236, 206 (1995); B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Mol. Struct. (Theochem) (in press); B. S. Jursic, Struct. Chem. (in press).
    • Int. J. Quantum Chem.
    • Jursic, B.S.1
  • 15
    • 0002822866 scopus 로고    scopus 로고
    • in press
    • B. S. Jursic, Int. J. Quantum Chem. 57, 213 (1996); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 54, 161 (1995); B. S. Jursic, Chem. Phys. Lett. 236, 206 (1995); B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Mol. Struct. (Theochem) (in press); B. S. Jursic, Struct. Chem. (in press).
    • J. Mol. Struct. (Theochem)
    • Jursic, B.S.1
  • 16
    • 0002822866 scopus 로고    scopus 로고
    • in press
    • B. S. Jursic, Int. J. Quantum Chem. 57, 213 (1996); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 54, 161 (1995); B. S. Jursic, Chem. Phys. Lett. 236, 206 (1995); B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Mol. Struct. (Theochem) (in press); B. S. Jursic, Struct. Chem. (in press).
    • Struct. Chem.
    • Jursic, B.S.1
  • 17
    • 37049091012 scopus 로고    scopus 로고
    • B. S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin 2 1223 (1995); B. S. Jursic, Chem. Phys. Lett. 244, 163 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 56, 115 (1995), B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Chem. Phys. 104, 4151 (1996); B. Jursic, Chem. Phys. Lett. 256, 213 (1996); B. Jursic, J. Mol. Struct. (Theochem) 365, 75 (1996); B. S. Jursic, J. Chem. Soc., Perkin Trans 2, 1021 (1996); B. S. Jursic, J. Comp. Chem. 17, 835 (1996).
    • (1995) J. Chem. Soc., Perkin , vol.2 , pp. 1223
    • Jursic, B.S.1    Zdravkovski, Z.2
  • 18
    • 37049091012 scopus 로고    scopus 로고
    • B. S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin 2 1223 (1995); B. S. Jursic, Chem. Phys. Lett. 244, 163 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 56, 115 (1995), B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Chem. Phys. 104, 4151 (1996); B. Jursic, Chem. Phys. Lett. 256, 213 (1996); B. Jursic, J. Mol. Struct. (Theochem) 365, 75 (1996); B. S. Jursic, J. Chem. Soc., Perkin Trans 2, 1021 (1996); B. S. Jursic, J. Comp. Chem. 17, 835 (1996).
    • (1995) Chem. Phys. Lett. , vol.244 , pp. 163
    • Jursic, B.S.1
  • 19
    • 84981632601 scopus 로고
    • B. S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin 2 1223 (1995); B. S. Jursic, Chem. Phys. Lett. 244, 163 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 56, 115 (1995), B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Chem. Phys. 104, 4151 (1996); B. Jursic, Chem. Phys. Lett. 256, 213 (1996); B. Jursic, J. Mol. Struct. (Theochem) 365, 75 (1996); B. S. Jursic, J. Chem. Soc., Perkin Trans 2, 1021 (1996); B. S. Jursic, J. Comp. Chem. 17, 835 (1996).
    • (1995) Int. J. Quantum Chem. , vol.56 , pp. 115
    • Jursic, B.S.1    Zdravkovski, Z.2
  • 20
    • 37049091012 scopus 로고    scopus 로고
    • in press
    • B. S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin 2 1223 (1995); B. S. Jursic, Chem. Phys. Lett. 244, 163 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 56, 115 (1995), B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Chem. Phys. 104, 4151 (1996); B. Jursic, Chem. Phys. Lett. 256, 213 (1996); B. Jursic, J. Mol. Struct. (Theochem) 365, 75 (1996); B. S. Jursic, J. Chem. Soc., Perkin Trans 2, 1021 (1996); B. S. Jursic, J. Comp. Chem. 17, 835 (1996).
    • Int. J. Quantum Chem.
    • Jursic, B.S.1
  • 21
    • 0001223947 scopus 로고    scopus 로고
    • B. S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin 2 1223 (1995); B. S. Jursic, Chem. Phys. Lett. 244, 163 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 56, 115 (1995), B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Chem. Phys. 104, 4151 (1996); B. Jursic, Chem. Phys. Lett. 256, 213 (1996); B. Jursic, J. Mol. Struct. (Theochem) 365, 75 (1996); B. S. Jursic, J. Chem. Soc., Perkin Trans 2, 1021 (1996); B. S. Jursic, J. Comp. Chem. 17, 835 (1996).
    • (1996) J. Chem. Phys. , vol.104 , pp. 4151
    • Jursic, B.S.1
  • 22
    • 0030163355 scopus 로고    scopus 로고
    • B. S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin 2 1223 (1995); B. S. Jursic, Chem. Phys. Lett. 244, 163 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 56, 115 (1995), B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Chem. Phys. 104, 4151 (1996); B. Jursic, Chem. Phys. Lett. 256, 213 (1996); B. Jursic, J. Mol. Struct. (Theochem) 365, 75 (1996); B. S. Jursic, J. Chem. Soc., Perkin Trans 2, 1021 (1996); B. S. Jursic, J. Comp. Chem. 17, 835 (1996).
    • (1996) Chem. Phys. Lett. , vol.256 , pp. 213
    • Jursic, B.1
  • 23
    • 3342888399 scopus 로고    scopus 로고
    • B. S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin 2 1223 (1995); B. S. Jursic, Chem. Phys. Lett. 244, 163 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 56, 115 (1995), B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Chem. Phys. 104, 4151 (1996); B. Jursic, Chem. Phys. Lett. 256, 213 (1996); B. Jursic, J. Mol. Struct. (Theochem) 365, 75 (1996); B. S. Jursic, J. Chem. Soc., Perkin Trans 2, 1021 (1996); B. S. Jursic, J. Comp. Chem. 17, 835 (1996).
    • (1996) J. Mol. Struct. (Theochem) , vol.365 , pp. 75
    • Jursic, B.1
  • 24
    • 0042935622 scopus 로고    scopus 로고
    • B. S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin 2 1223 (1995); B. S. Jursic, Chem. Phys. Lett. 244, 163 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 56, 115 (1995), B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Chem. Phys. 104, 4151 (1996); B. Jursic, Chem. Phys. Lett. 256, 213 (1996); B. Jursic, J. Mol. Struct. (Theochem) 365, 75 (1996); B. S. Jursic, J. Chem. Soc., Perkin Trans 2, 1021 (1996); B. S. Jursic, J. Comp. Chem. 17, 835 (1996).
    • (1996) J. Chem. Soc., Perkin Trans , vol.2 , pp. 1021
    • Jursic, B.S.1
  • 25
    • 0005396984 scopus 로고    scopus 로고
    • B. S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin 2 1223 (1995); B. S. Jursic, Chem. Phys. Lett. 244, 163 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 56, 115 (1995), B. S. Jursic, Int. J. Quantum Chem. (in press); B. S. Jursic, J. Chem. Phys. 104, 4151 (1996); B. Jursic, Chem. Phys. Lett. 256, 213 (1996); B. Jursic, J. Mol. Struct. (Theochem) 365, 75 (1996); B. S. Jursic, J. Chem. Soc., Perkin Trans 2, 1021 (1996); B. S. Jursic, J. Comp. Chem. 17, 835 (1996).
    • (1996) J. Comp. Chem. , vol.17 , pp. 835
    • Jursic, B.S.1
  • 27
    • 0011709059 scopus 로고    scopus 로고
    • submitted
    • B. S. Jursic, Int. J. Quantum Chem. 61, 93 (1997); B. S. Jursic, submitted.
    • Jursic, B.S.1
  • 29
    • 0000689948 scopus 로고    scopus 로고
    • B. S. Jursic and R. Martin, Int. J. Quantum Chem. 59, 495 (1996); B, S. Jursic, Mol. Struct. (Theochem) 366, 109 (1996); B. S. Jursic, J. W. Timberlake, and P. Engel, Tetrahedron Lett. 37, 97 (1996).
    • (1996) Int. J. Quantum Chem. , vol.59 , pp. 495
    • Jursic, B.S.1    Martin, R.2
  • 30
    • 0042170759 scopus 로고    scopus 로고
    • B. S. Jursic and R. Martin, Int. J. Quantum Chem. 59, 495 (1996); B, S. Jursic, Mol. Struct. (Theochem) 366, 109 (1996); B. S. Jursic, J. W. Timberlake, and P. Engel, Tetrahedron Lett. 37, 97 (1996).
    • (1996) Mol. Struct. (Theochem) , vol.366 , pp. 109
    • Jursic, B.S.1
  • 31
    • 0000689948 scopus 로고    scopus 로고
    • B. S. Jursic and R. Martin, Int. J. Quantum Chem. 59, 495 (1996); B, S. Jursic, Mol. Struct. (Theochem) 366, 109 (1996); B. S. Jursic, J. W. Timberlake, and P. Engel, Tetrahedron Lett. 37, 97 (1996).
    • (1996) Tetrahedron Lett. , vol.37 , pp. 97
    • Jursic, B.S.1    Timberlake, J.W.2    Engel, P.3
  • 33
    • 2342430094 scopus 로고
    • C. C. J. Roothan, Rev. Mod. Phys. 23, 69 (1951); J. A. Pople and R. K. Nesbet, J. Chem. Phys., 1959, 22, 571; R. McWeeny and G. J. Dierksen, Chem. Phys. 49, 4852 (1968).
    • (1951) Rev. Mod. Phys. , vol.23 , pp. 69
    • Roothan, C.C.J.1
  • 34
    • 3342906428 scopus 로고
    • C. C. J. Roothan, Rev. Mod. Phys. 23, 69 (1951); J. A. Pople and R. K. Nesbet, J. Chem. Phys., 1959, 22, 571; R. McWeeny and G. J. Dierksen, Chem. Phys. 49, 4852 (1968).
    • (1959) J. Chem. Phys. , vol.22 , pp. 571
    • Pople, J.A.1    Nesbet, R.K.2
  • 35
    • 0003508707 scopus 로고
    • C. C. J. Roothan, Rev. Mod. Phys. 23, 69 (1951); J. A. Pople and R. K. Nesbet, J. Chem. Phys., 1959, 22, 571; R. McWeeny and G. J. Dierksen, Chem. Phys. 49, 4852 (1968).
    • (1968) Chem. Phys. , vol.49 , pp. 4852
    • McWeeny, R.1    Dierksen, G.J.2
  • 39
    • 0345491105 scopus 로고
    • C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988); B. Mielich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1989).
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 41
    • 5944261746 scopus 로고
    • J. P. Perdew, Phys. Rev. B 33, 8822 (1986); Ibid. 34, 7046 (1987).
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 42
    • 5944261746 scopus 로고
    • J. P. Perdew, Phys. Rev. B 33, 8822 (1986); Ibid. 34, 7046 (1987).
    • (1987) Phys. Rev. B , vol.34 , pp. 7046


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