Density functional theory study of vibrational spectra: 9. Structures and vibrational assignments of dicyanobenzenes

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 53, Issue 5, 1997, Pages 721-731

  Higgins, James ^a   Zhou, Xuefeng ^a   Liu, Ruifeng ^a  

^a EAST TENNESSEE STATE UNIVERSITY   (United States)

Author keywords

1,3 dicyanobenzene; Density functional theory; Phthalonitrile; Terephthalonitrile; Vibrational assignment

Indexed keywords

EID: 0041713922     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1386-1425(96)01794-5     Document Type: Article

References (31)

1. A. Bak, D. Christensen, W.B. Dixon, L. Hansen-Nygaard and J. Rastrup-Andersen, J. Chem. Phys., 37 (1962) 2027. J. Casado, L. Nygaard and G.O. Sorensen, J. Mol. Struct., 8 (1971) 211.
2. A. Bak, D. Christensen, W.B. Dixon, L. Hansen-Nygaard and J. Rastrup-Andersen, J. Chem. Phys., 37 (1962) 2027. J. Casado, L. Nygaard and G.O. Sorensen, J. Mol. Struct., 8 (1971) 211.
3. G. Portalone, A. Domenicano, G. Schultz and I. Hargittai, J. Mol. Struct., 160 (1987) 97.
4. P. Diehl, J. Amrein and C.A. Veracini, Org. Magn. Reson., 20 (1982) 276.
5. A. Kuwae and K. Machida, Spectrochim. Acta Part A, 35 (1979) 841.
6. A.G. Csaszar and G. Fogarasi. Spectrochim. Acta Part A, 45 (1989) 845.
7. B. Rozsondai, B. Zelei and I. Hargittai, J. Mol. Struct., 95 (1982) 187.
8. M. Colapietro, A. Domenicano, G. Portalone, G. Schultz and I. Hargittai, J. Mol. Struct., 112 (1984) 141.
9. X. Zhou, P. Pulay and G. Fogarasi, J. Mol. Struct. (Theochem), 227 (1992) 147. X. Zhou, G. Fogarasi, R. Liu and P. Pulay, Spectrochim. Acta Part A, 49 (1993) 1499.
10. X. Zhou, P. Pulay and G. Fogarasi, J. Mol. Struct. (Theochem), 227 (1992) 147. X. Zhou, G. Fogarasi, R. Liu and P. Pulay, Spectrochim. Acta Part A, 49 (1993) 1499.
11. G. Schultz, J. Brunvoll and A. Almenningen, Acta Chem. Scand., Ser A. 40 (1986) 77.
12. G. Schultz, Kem. Kozl., 66 (1986) 291.
13. C.G. Barraclough, H. Bisset, P. Pitman and P.J. Thistlethwait, Aust. J. Chem., 30 (1977) 753.
14. Ma.C. Castro-Pedrozo and G.W. King, J. Mol. Spectrosc., 73 (1978) 386.
15. J.F. Arenas, J.I. Marcos and F.J. Ramirez, J. Mol. Struct., 175 (1988) 177.
16. J.F. Arenas, J.I. Marcos and F.J. Ramirez, Spectrochim. Acta Part A. 44 (1988) 1045.
17. J.T.L. Navarrete, J.J. Quirante, M.A.G. Aranda, V. Hernandez and F.J. Ramirez, J. Phys. Chem., 97 (1993) 10 561.
18. J.A. Pople, A.P. Scott, M.W. Wong and L. Radom, Israel J. Chem., 33 (1993) 345.
19. P. Pulay, G. Fogarasi and J.E. Boggs, J. Chem. Phys., 74 (1981) 3999.
20. W. Kohn and L.J. Sham, Phys. Rev. A, 140 (1965) 1133. R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford, University Press, New York, 1989.
21. W. Kohn and L.J. Sham, Phys. Rev. A, 140 (1965) 1133. R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford, University Press, New York, 1989.
22. C.J.M. Wheeless, X. Zhou and R. Liu, J. Phys. Chem., 99 (1995) 12488. X. Zhou, C.J.M. Wheelss and R. Liu, Vib. Spectrosc., 12 (1996) 53.
23. C.J.M. Wheeless, X. Zhou and R. Liu, J. Phys. Chem., 99 (1995) 12488. X. Zhou, C.J.M. Wheelss and R. Liu, Vib. Spectrosc., 12 (1996) 53.
24. A.D. Becke, Phys. Rev. A, 38 (1988) 3098.
25. C. Lee, W. Yang and R.G. Parr. Phys. Rev. B, 37 (1988) 785.
26. W.J. Hehre, R.D. Ditchfield and J.A. Pople, J. Chem. Phys., 56 (1972) 2257.
27. P. Pulay and F. Torok, Acta Chim. Hung., 44 (1965) 287. G. Keresztury and G. Jalsovszky, J. Mol. Struct., 10 (1971) 304.
28. P. Pulay and F. Torok, Acta Chim. Hung., 44 (1965) 287. G. Keresztury and G. Jalsovszky, J. Mol. Struct., 10 (1971) 304.
29. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. DeFrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, GAUSSIAN 94, Revision B.1, Gaussian, Inc., Pittsburgh, PA, 1995.
30. P. Pulay, TX90, Fayetteville, AR.P. Pulay, Theor. Chim. Acta, 50 (1979) 299.
31. W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.