MP2 C-N barrier and vibrational spectra and assignments for CH2=CH-N=C=X (X = O, S and Se)

Journal of Molecular Structure: THEOCHEM

Volumn 631, Issue 1-3, 2003, Pages 127-139

  Badawi, H M ^a   Forner W ^a   Seddigi, Z S ^a  

^a KING FAHD UNIVERSITY OF PETROLEUM AND MINERALS   (Saudi Arabia)

Author keywords

Ab initio MP2 calculations; Normal coordinate analyses; Rotational barrier; Vibrational assignment; Vinyl isocyanate; Vinyl isoselenocyanate; Vinyl isothiocyanate

Indexed keywords

COORDINATION COMPOUND; METHYL GROUP; NITROGEN DERIVATIVE; OXYGEN; SELENIUM; SULFUR DERIVATIVE; UNCLASSIFIED DRUG; VINYL DERIVATIVE; VINYL ISOCYANATE; VINYL ISOSELENOCYANATE; VINYL ISOTHIOCYANATE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; CIS TRANS ISOMERISM; CONFORMATION; ENVIRONMENTAL TEMPERATURE; MOLECULAR DYNAMICS; RAMAN SPECTROMETRY; ROTATION; VIBRATION;

EID: 0041766122     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00235-5     Document Type: Article

References (53)

1. H. Hagemann, Angew. Chem., Int. Ed. Engl. 16 (1977) 743.
2. S. Schwartz, S. Goodman, Plastics Materials and Processes, VNR Inc, New York, 1982.
3. A. Kamal, Heterocycles 31 (1990) 1377.
4. J.E. Mark, Physical Properties of Polymers Handbook, AIP, New York, 1996.
5. D. Braun, W. Schmitt, Polym. Bull. 40 (1998) 189.
6. D. Kim, K. Park, K. Suh, J.J. Kim, Macromol. Sci. 37 (2000) 1141.
7. J. Lee, K. Park, D. Yoo, K. Suh, J. Polym. Sci., Part B: Polym. Phys. 38 (2000) 1396.
8. X. Xu, L. Wang, H. Toghiani, C. Pittman, J. Appl. Polym. Sci. 78 (2000) 1402.
9. X. Xu, H. Toghiani, C. Pittman, Polym. Engng Sci. 40 (2000) 2027.
10. A. Hassner, M. Stern, Angew. Chem., Int. Ed. 25 (1986) 478.
11. K.L. Yu, R.L. Johnson, J. Org. Chem. 52 (1987) 2051.
12. E.F.V. Scriven, K. Turnabull, Chem. Rev. 88 (1988) 297.
13. C.K. Lowe-Ma, R.A. Nissan, W.S. Wilson, J. Org. Chem. 55 (1990) 3755.
14. N. Kamiya, Y. Shiro, T. Iwata, T. Iizulka, H. Iwasaki, J. Am. Chem. Soc. 113 (1991) 1826.
15. J. Aube, G.L. Milligan, J. Am. Chem. Soc. 113 (1991) 8965.
16. P. Norris, D. Horton, B.R. Levine, Tetrahedron Lett. 36 (1995) 7811.
17. G.L. Milligan, C.J. Mossman, J. Aube, J. Am. Chem. Soc. 117 (1995) 10449.
18. R. Haist, H.G. Mack, C.O. Vedova, E.H. Cutin, H. Oberhammer, J. Mol. Struct. 445 (1998) 197.
19. J.M. Dyke, A.P. Groves, A. Morris, J.S. Ogden, J. Phys. Chem. A. 103 (1999) 8239.
20. G. Rauhut, F. Eckert, J. Phys. Chem. A. 103 (1999) 9086.
21. M.B. McIntosch, T.J. Hartle, H.R. Allcock, J. Am. Chem. Soc. 121 (1999) 884.
22. R.A. McClelland, A. Ahmed, A.P. Dicks, V.E. Licence, J. Am. Chem. Soc. 121 (1999) 3303.
23. L. Chahona, H. Cai, J.C. Fishbein, J. Am. Chem. Soc. 121 (1999) 5161.
24. C. Varotsis, M. Vamvouka, J. Phys. Chem. B 103 (1999) 3942.
25. L. Li, C. Wang, Z. Long, S. Fu, J. Polym. Sci., Part A: Polym. Chem. 38 (2000) 4519.
26. H.M. Badawi, W. Forner, A. Al-Saadi, J. Mol. Struct. (Theochem) 535 (2001) 183.
27. H.M. Badawi, J. Mol. Struct. (Theochem) 579 (2002) 11.
28. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Frakas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomeni, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.T. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian, Inc., Pittsburgh PA, 1998
29. E.B. Wilson, J.C. Decius, P.C. Cross, Molecular Vibrations, McGraw-Hill, New York, 1955.
30. W. Forner, H.M. Badawi, J. Mol. Model. 7 (2001) 288.
31. G.W. Chantry, in: A. Anderson (Ed.), The Raman Effect, vol. 1, Marcel Dekker, New York, 1971, (Chapter 2).
32. V.V. Skopenko, G.V. Tsintsadze, E.I. Ivanova, Russ.Chem. Rev. 51 (1982) 1.
33. D.L. Rabenstein, K.S. Tan, Mag. Reson. Chem. 26 (1988) 1079.
34. J. Milne, A.J. Williams, Inorg. Chem. 31 (1992) 4534.
35. D.H.R. Barton, S.I. Parehk, J. Am. Chem. Soc. 115 (1993) 948.
36. H. Duddeck, P. Wagner, B. Rys, Mag. Reson. Chem. 31 (1993) 736.
37. H. Duddeck, T. Hotopp, Mag. Reson. Chem. 33 (1995) 490.
38. L.C. Robles, B. de Celis, J.M. Lumbrereras, A.J. Aller, Anal. Commun. 12 (1997) 409.
39. P. Gerbaux, R. Flammang, E.H. Morkved, M.W. Wong, C. Wentrup, J. Phys. Chem., A 102 (1998) 9021.
40. M.J. Potrzebowski, R. Katarzynski, W. Ciesielski, Mag. Reson. Chem. 37 (1999) 173.
41. K. Fujita, K. Watanabe, A. Oishi, Y. Ikeda, Y. Taguchi, Synlett (1999) 1760.
42. S.D. Mark, Y.L. Qiao, S.M. Dawsey, Y.P. Wu, H. Katki, E.W. Gunter, J.F. Fraumeni Jr., W.J. Blot, Z.W. Dong, P.R.R. Taylor, J. Natl Cancer Inst. 92 (2000) 1753.
43. T. Wirth, Angew. Chem. 112 (2000) 3890.
44. E.S. Arner, A. Holmgren, Eur. J. Biochem. 267 (2000) 6102.
45. K. Becker, S. Gromer, R.H. Schirmer, S. Muller, Eur. J. Biochem. 267 (2000) 6118.
46. Z. Zhu, W. Jiang, H.E. Ganther, C. Ip, H.J. Thompson, Biochem. Pharmacol. 60 (2000) 1467.
47. J.F. Atkins, R.F. Gesteland, Nature 407 (2000) 463.
48. G.N. Schrauzer, J. Nutr. 130 (2000) 1653.
49. J.W. Finley, C.D. Davis, Y. Feng, J. Nutr. 130 (2000) 2384.
50. M.P. Rayman, Lancet 356 (2000) 233.
51. J.R. Durig, R.J. Berry, P. Groner, J. Chem. Phys. 87 (1987) 6303.
52. J.F. Sullivan, S.K. Nandy, M.J. Lee, J.R. Durig, J. Raman Spectrosc. 23 (1992) 51.
53. J.R. Durig, G.A. Guirgis, K.A. Krutules, J. Mol. Struct. 328 (1994) 97.