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Volumn 365, Issue 1, 1996, Pages 47-54

Computation of structures of phosphorus fluorides with ab initio and density functional methods

Author keywords

Ab initio calculation; Density functional theory; Phosphorus fluoride; Structure

Indexed keywords


EID: 0002105694     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(95)04459-0     Document Type: Article
Times cited : (52)

References (48)
  • 1
    • 84873055189 scopus 로고
    • Wiley, New York
    • W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986. W.J. Hehre, Critical Assessment of Modern Electronic Structure Methods, Wavefunction, Inc., Irvine, California, 1995. W.J. Hehre, Practical Strategies for Electronic Structure Calculations, Wavefunction, Inc., Irvine, California, 1995. W.J. Hehre, L.D. Burke, A.J. Susterman and W.J. Pietro, Experiments in Computational Organic Chemistry, Wavefunction, Inc., Irvine, California, 1993. J.B. Foresman and Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Gaussian, Inc., Pittsburgh, Pennsylvania, 1993.
    • (1986) Ab Initio Molecular Orbital Theory
    • Hehre, W.J.1    Radom, L.2    Schleyer, P.V.R.3    Pople, J.A.4
  • 2
    • 84873055189 scopus 로고
    • Wavefunction, Inc., Irvine, California
    • W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986. W.J. Hehre, Critical Assessment of Modern Electronic Structure Methods, Wavefunction, Inc., Irvine, California, 1995. W.J. Hehre, Practical Strategies for Electronic Structure Calculations, Wavefunction, Inc., Irvine, California, 1995. W.J. Hehre, L.D. Burke, A.J. Susterman and W.J. Pietro, Experiments in Computational Organic Chemistry, Wavefunction, Inc., Irvine, California, 1993. J.B. Foresman and Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Gaussian, Inc., Pittsburgh, Pennsylvania, 1993.
    • (1995) Critical Assessment of Modern Electronic Structure Methods
    • Hehre, W.J.1
  • 3
    • 84873055189 scopus 로고
    • Wavefunction, Inc., Irvine, California
    • W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986. W.J. Hehre, Critical Assessment of Modern Electronic Structure Methods, Wavefunction, Inc., Irvine, California, 1995. W.J. Hehre, Practical Strategies for Electronic Structure Calculations, Wavefunction, Inc., Irvine, California, 1995. W.J. Hehre, L.D. Burke, A.J. Susterman and W.J. Pietro, Experiments in Computational Organic Chemistry, Wavefunction, Inc., Irvine, California, 1993. J.B. Foresman and Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Gaussian, Inc., Pittsburgh, Pennsylvania, 1993.
    • (1995) Practical Strategies for Electronic Structure Calculations
    • Hehre, W.J.1
  • 4
    • 84873055189 scopus 로고
    • Wavefunction, Inc., Irvine, California
    • W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986. W.J. Hehre, Critical Assessment of Modern Electronic Structure Methods, Wavefunction, Inc., Irvine, California, 1995. W.J. Hehre, Practical Strategies for Electronic Structure Calculations, Wavefunction, Inc., Irvine, California, 1995. W.J. Hehre, L.D. Burke, A.J. Susterman and W.J. Pietro, Experiments in Computational Organic Chemistry, Wavefunction, Inc., Irvine, California, 1993. J.B. Foresman and Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Gaussian, Inc., Pittsburgh, Pennsylvania, 1993.
    • (1993) Experiments in Computational Organic Chemistry
    • Hehre, W.J.1    Burke, L.D.2    Susterman, A.J.3    Pietro, W.J.4
  • 5
    • 84873055189 scopus 로고
    • Gaussian, Inc., Pittsburgh, Pennsylvania
    • W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986. W.J. Hehre, Critical Assessment of Modern Electronic Structure Methods, Wavefunction, Inc., Irvine, California, 1995. W.J. Hehre, Practical Strategies for Electronic Structure Calculations, Wavefunction, Inc., Irvine, California, 1995. W.J. Hehre, L.D. Burke, A.J. Susterman and W.J. Pietro, Experiments in Computational Organic Chemistry, Wavefunction, Inc., Irvine, California, 1993. J.B. Foresman and Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Gaussian, Inc., Pittsburgh, Pennsylvania, 1993.
    • (1993) Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian
    • Foresman, J.B.1    Frisch, Æ.2
  • 6
    • 30244515000 scopus 로고
    • T.J. Lee, J.E. Rice, G.E. Scuseria and H.F. Schaefer II, Theor. Chim. Acta, 75 (1981) 139. T.J. Lee, A.P. Rendell and P.R. Taylor, J. Phys. Chem., 94 (1990) 5463. D.L. Strout and G.E. Scuseria, J. Chem. Phys., 96 (1992) 9025. G.E. Scuseria and H.F. Schaefer, J. Phys. Chem., 94 (1990) 5552. R. Gonzalez-Luque, M. Merchan and B.O. Roos, Theor. Chim. Acta, 88 (1994) 425.
    • (1981) Theor. Chim. Acta , vol.75 , pp. 139
    • Lee, T.J.1    Rice, J.E.2    Scuseria, G.E.3    Schaefer H.F. II4
  • 7
    • 0000217083 scopus 로고
    • T.J. Lee, J.E. Rice, G.E. Scuseria and H.F. Schaefer II, Theor. Chim. Acta, 75 (1981) 139. T.J. Lee, A.P. Rendell and P.R. Taylor, J. Phys. Chem., 94 (1990) 5463. D.L. Strout and G.E. Scuseria, J. Chem. Phys., 96 (1992) 9025. G.E. Scuseria and H.F. Schaefer, J. Phys. Chem., 94 (1990) 5552. R. Gonzalez-Luque, M. Merchan and B.O. Roos, Theor. Chim. Acta, 88 (1994) 425.
    • (1990) J. Phys. Chem. , vol.94 , pp. 5463
    • Lee, T.J.1    Rendell, A.P.2    Taylor, P.R.3
  • 8
    • 0006168561 scopus 로고
    • T.J. Lee, J.E. Rice, G.E. Scuseria and H.F. Schaefer II, Theor. Chim. Acta, 75 (1981) 139. T.J. Lee, A.P. Rendell and P.R. Taylor, J. Phys. Chem., 94 (1990) 5463. D.L. Strout and G.E. Scuseria, J. Chem. Phys., 96 (1992) 9025. G.E. Scuseria and H.F. Schaefer, J. Phys. Chem., 94 (1990) 5552. R. Gonzalez-Luque, M. Merchan and B.O. Roos, Theor. Chim. Acta, 88 (1994) 425.
    • (1992) J. Chem. Phys. , vol.96 , pp. 9025
    • Strout, D.L.1    Scuseria, G.E.2
  • 9
    • 1542534749 scopus 로고
    • T.J. Lee, J.E. Rice, G.E. Scuseria and H.F. Schaefer II, Theor. Chim. Acta, 75 (1981) 139. T.J. Lee, A.P. Rendell and P.R. Taylor, J. Phys. Chem., 94 (1990) 5463. D.L. Strout and G.E. Scuseria, J. Chem. Phys., 96 (1992) 9025. G.E. Scuseria and H.F. Schaefer, J. Phys. Chem., 94 (1990) 5552. R. Gonzalez-Luque, M. Merchan and B.O. Roos, Theor. Chim. Acta, 88 (1994) 425.
    • (1990) J. Phys. Chem. , vol.94 , pp. 5552
    • Scuseria, G.E.1    Schaefer, H.F.2
  • 10
    • 0001639956 scopus 로고
    • T.J. Lee, J.E. Rice, G.E. Scuseria and H.F. Schaefer II, Theor. Chim. Acta, 75 (1981) 139. T.J. Lee, A.P. Rendell and P.R. Taylor, J. Phys. Chem., 94 (1990) 5463. D.L. Strout and G.E. Scuseria, J. Chem. Phys., 96 (1992) 9025. G.E. Scuseria and H.F. Schaefer, J. Phys. Chem., 94 (1990) 5552. R. Gonzalez-Luque, M. Merchan and B.O. Roos, Theor. Chim. Acta, 88 (1994) 425.
    • (1994) Theor. Chim. Acta , vol.88 , pp. 425
    • Gonzalez-Luque, R.1    Merchan, M.2    Roos, B.O.3
  • 11
    • 0344791553 scopus 로고
    • T. Zigler, Chem. Rev., 91 (1991) 651. J.K. Labanowski and J.W. Andzelm, Density Functional Methods in Chemistry, Verlag. New York, 1991. R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989. J.M. Seminario and P. Politzer (Eds), Modern Density Functional Theory: A Tool For Chemistry, Elsevier, Amsterdam, 1995.
    • (1991) Chem. Rev. , vol.91 , pp. 651
    • Zigler, T.1
  • 12
    • 0344791553 scopus 로고
    • Verlag. New York
    • T. Zigler, Chem. Rev., 91 (1991) 651. J.K. Labanowski and J.W. Andzelm, Density Functional Methods in Chemistry, Verlag. New York, 1991. R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989. 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.K.1    Andzelm, J.W.2
  • 13
    • 0344791553 scopus 로고
    • Oxford University Press, New York
    • T. Zigler, Chem. Rev., 91 (1991) 651. J.K. Labanowski and J.W. Andzelm, Density Functional Methods in Chemistry, Verlag. New York, 1991. R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989. 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
  • 14
    • 0344791553 scopus 로고
    • Elsevier, Amsterdam
    • T. Zigler, Chem. Rev., 91 (1991) 651. J.K. Labanowski and J.W. Andzelm, Density Functional Methods in Chemistry, Verlag. New York, 1991. R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989. 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
  • 15
    • 84987089964 scopus 로고
    • J.M. Semonario, Int. J. Quant. Chem., Quant. Chem. Symp., 28 (1994) 655. L. Deng and T. Zigler, Int. J. Quant. Chem., 52 (1994) 731. L. Deng, V. Branchadell and T. Zigler, J. Am. Chem. Soc., 116 (1994) 10645.
    • (1994) Int. J. Quant. Chem., Quant. Chem. Symp. , vol.28 , pp. 655
    • Semonario, J.M.1
  • 16
    • 2442647147 scopus 로고
    • J.M. Semonario, Int. J. Quant. Chem., Quant. Chem. Symp., 28 (1994) 655. L. Deng and T. Zigler, Int. J. Quant. Chem., 52 (1994) 731. L. Deng, V. Branchadell and T. Zigler, J. Am. Chem. Soc., 116 (1994) 10645.
    • (1994) Int. J. Quant. Chem. , vol.52 , pp. 731
    • Deng, L.1    Zigler, T.2
  • 17
    • 2842520383 scopus 로고
    • J.M. Semonario, Int. J. Quant. Chem., Quant. Chem. Symp., 28 (1994) 655. L. Deng and T. Zigler, Int. J. Quant. Chem., 52 (1994) 731. L. Deng, V. Branchadell and T. Zigler, J. Am. Chem. Soc., 116 (1994) 10645.
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 10645
    • Deng, L.1    Branchadell, V.2    Zigler, T.3
  • 18
    • 85029999703 scopus 로고    scopus 로고
    • unpublished results
    • B.S. Jursic, unpublished results.
    • Jursic, B.S.1
  • 20
    • 24444463226 scopus 로고
    • B.S. Jursic and Z. Zdravkovski, Int. J. Comp. Chem., 54 (1995) 161. B.S. Jursic, Chem. Phys. Lett., 236 (1995) 206.
    • (1995) Chem. Phys. Lett. , vol.236 , pp. 206
    • Jursic, B.S.1
  • 27
    • 0000782133 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; J. Org. Chem., in press; J. Chem. Soc. Perkin Trans.2, submitted.
    • (1995) J. Mol. Struct. (Theochem) , vol.358 , pp. 139
    • Jursic, B.S.1
  • 28
    • 0000782133 scopus 로고    scopus 로고
    • in press
    • B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; J. Org. Chem., in press; J. Chem. Soc. Perkin Trans.2, submitted.
    • J. Org. Chem.
  • 29
    • 0000782133 scopus 로고    scopus 로고
    • submitted
    • B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; J. Org. Chem., in press; J. Chem. Soc. Perkin Trans.2, submitted.
    • J. Chem. Soc. Perkin Trans.2
  • 30
    • 0003504208 scopus 로고
    • New York
    • Many organophosphorus compounds that contain P-F bonds are well known enzyme inhibitors and chemical weapons. For example, see J.H. Simons, Fluorine Chemistry, New York, 1950.
    • (1950) Fluorine Chemistry
    • Simons, J.H.1
  • 33
    • 2342430094 scopus 로고
    • C.C.J. Roothan, Rev. Mod. Phys., 23 (1951) 69. J.A. Pople and R.K. Nesbet, J. Chem. Phys., 22 (1959) 571. R. McWeeny and G. Dierksen, J. Chem. Phys., 49 (1968) 4852.
    • (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 (1951) 69. J.A. Pople and R.K. Nesbet, J. Chem. Phys., 22 (1959) 571. R. McWeeny and G. Dierksen, J. Chem. Phys., 49 (1968) 4852.
    • (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 (1951) 69. J.A. Pople and R.K. Nesbet, J. Chem. Phys., 22 (1959) 571. R. McWeeny and G. Dierksen, J. Chem. Phys., 49 (1968) 4852.
    • (1968) J. Chem. Phys. , vol.49 , pp. 4852
    • McWeeny, R.1    Dierksen, G.2
  • 36
    • 6944251055 scopus 로고
    • C. Møller and M.S. Plesset, Physical Review, 46 (1934) 618. J.A. Pople, R. Seeger and R. Krishnan, Int. J. Quant. Chem. Symp., 11 (1977) 149.
    • (1934) Physical Review , vol.46 , pp. 618
    • Møller, C.1    Plesset, M.S.2
  • 43
    • 4043083704 scopus 로고
    • J.P. Perdew, Phys. Rev. B, 34 (1986) 7406E; Phys. Rev. B, 33 (1986) 8822. J.P. Perdew and Y. Wang, Phys. Rev. B, 33 (1986) 8800.
    • (1986) Phys. Rev. B , vol.34
    • Perdew, J.P.1
  • 44
    • 5944261746 scopus 로고
    • J.P. Perdew, Phys. Rev. B, 34 (1986) 7406E; Phys. Rev. B, 33 (1986) 8822. J.P. Perdew and Y. Wang, Phys. Rev. B, 33 (1986) 8800.
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
  • 45
    • 18144378706 scopus 로고
    • J.P. Perdew, Phys. Rev. B, 34 (1986) 7406E; Phys. Rev. B, 33 (1986) 8822. J.P. Perdew and Y. Wang, Phys. Rev. B, 33 (1986) 8800.
    • (1986) Phys. Rev. B , vol.33 , pp. 8800
    • Perdew, J.P.1    Wang, Y.2
  • 48
    • 85029976386 scopus 로고    scopus 로고
    • note
    • Because satisfied results were obtained with the Becke 3LYP/6-311G(3df) theoretical model, to save computational time, we have not pursued the Becke3LYP calculations by using an even larger basis set like 6-311++G(3df,3pd). But there are sufficient data in our published, accepted, or submitted paper that we can safely state that, so far, the best theoretical model for handling small polar molecules is the ended hybrid Becke3LYP/6-311G(3df,3pd).


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