Study of vibrational spectra and molecular structure of intermolecular hydrogen bonded 2-thiohydantoin using Density Functional Theory

Journal of Molecular Structure

Volumn 1004, Issue 1-3, 2011, Pages 237-247

  Sharma, Anamika ^a   Gupta, Vineet ^a,b   Mishra, Rashmi ^a   Tandon, Poonam ^a   Maeda, Shiro ^c   Kunimoto, Ko Ki ^d  

^a UNIVERSITY OF LUCKNOW   (India)

^b UNIVERSITÉ DE FRANCHE COMTÉ   (France)

^c UNIVERSITY OF FUKUI   (Japan)

^d KANAZAWA UNIVERSITY   (Japan)

Author keywords

2 Thiohydantoin; Density Functional Theory; Hydrogen bonding; IR and Raman spectroscopy; Solid state NMR; Vibrational assignments

Indexed keywords

2-THIOHYDANTOIN; DENSITY FUNCTIONALS; IR AND RAMAN SPECTROSCOPY; SOLID STATE NMR; VIBRATIONAL ASSIGNMENT;

CHEMICAL SHIFT; CRYSTAL STRUCTURE; HYDROGEN; HYDROGEN BONDS; METHANOL; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY; RAMAN SCATTERING; RAMAN SPECTROSCOPY; VIBRATIONAL SPECTRA;

DENSITY FUNCTIONAL THEORY;

EID: 80053568991     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.08.011     Document Type: Article

References (45)

1. C. Tran, S. Ouk, J.N. Clegg, Y. Chen, P.A. Watson, V. Arora, J. Wongvipat, P.M.S. Jones, D. Yoo, A. Kwon, T. Wasielewska, D. Welsbie, C.D. Chen, C.S. Higano, T.M. Beer, D.T. Hung, H.I. Scher, M.E. Jung, and C.L. Sawyers Science 324 5928 2009 787
2. P.A. Kiberstis Sci. Signal. 2 70 2009 164
3. A.M. Al-Obaid, H.I. El-Subbagh, A.I. Khodair, and M.M. Elmazar Anticancer Drugs 7 1996 873
4. A. Takahashi, H. Matsuoka, Y. Ozawa, and Y. Uda J. Agric. Food Chem. 46 1998 5037
5. E. Froelich, A. Fruehan, M. Jackman, F.K. Kirchner, E.J. Alexander, and S. Archer J. Am. Chem. Soc. 76 1954 3099
6. J.V. Marx, D.A. Richert, and W.W. Westerfeld J. Med. Chem. 13 1970 1179
7. J. Cheymol, P. Chabrier, Y. Gay, and J.P. Lavedan Arch. Int. Pharmacodyn. Ther. 88 1951 342
8. S. Archer, M.J. Unser, and E. Froelich J. Am. Chem. Soc. 78 1956 6182
9. J.R. Chérouvrier, F. Carreaux, and J.P. Bazureau Molecules 9 2004 867
10. A.I. Khodair, H.I. El-Subbagh, and A.A. El-Emam Boll. Chim. Farm. 136 1997 561
11. J.V. Nelson, M.J. Helber, M.C. Brick, US Pat. 5 695 (1997) 917.
12. T. Ooi, T. Fukui, M. Kobayashi, K. Ueno, K. Kagami, M. Suzuki, K. Nishino, US Pat. 5 482 (1996) 814.
13. S.S. Kandil, G.B. El-Hefnawy, and E.A. Baker Thermochim. Acta 414 2004 105
14. B.H. Munk, C.J. Burrows, and B.H. Schlegel J. Am. Chem. Soc. 130 15 2008 5245
15. T. Ogawa, H. Okumura, M. Honda, M. Suda, S. Fujinami, A. Kuwae, K. Hanai, and K.K. Kunimoto X-ray Struct. Anal. 25 2009 91 Online
16. L.F. Yu, H.C. Schwalbea, and J.D. Watkin Acta Cryst. C60 2004 o714
17. L.A. Walker, K. Folting, and L.L. Merritt Jr. Acta Cryst. B25 1969 88
18. F.A. Devillanova, F. Isaia, G. Verani, L.P. Battaglia, and A.B. Corradi J. Chem. Res. 6 1987 192
19. A. Gil, V. Branchadell, J. Bertran, and A. Olivia J. Phys. Chem. B 113 2009 4907
20. N. Martsinovich, and L. Kantorovich J. Phys. Chem. C 112 2008 17340
21. K. Takei, R. Takahashi, and T. Noguchi J. Phys. Chem. B 112 2008 6725
22. A. Akdag, S. Okur, L.M. McKee, and D.S. Worley J. Chem. Theory Comput. 2 2006 879
23. V. Verdolino, R. Cammi, H.B. Munk, and B.H. Schlegel J. Phys. Chem. B 112 2008 16860
24. C.T. Lee, W.T. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
25. R.G. Parr, and W. Yang Density Functional Theory of Atoms and Molecules 1989 Oxford University Press New York
26. A.D. Becke J. Chem. Phys. 98 1993 5648
27. G.A. Petersson, and M.A. Allaham J. Chem. Phys. 94 1991 6081
28. G.A. Petersson, A. Bennett, T.G. Tensfeldt, M.A. Allaham, W.A. Shirley, and J. Mantzaris J. Chem. Phys. 89 1988 2193
29. M.P. Andersson, and P. Uvdal J. Phys. Chem. A 109 2005 2937
30. S. Boys, and F. Bernardi Mol. Phys. 19 1970 553
31. P. Pulay, G. Fogarasi, F. Pang, and J.E. Boggs J. Am. Chem. Soc. 101 1979 2550
32. G. Fogarasi, X. Zhou, P.W. Taylor, and P. Pulay J. Am. Chem. Soc. 114 1992 8191
33. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvadorm, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision C.02; Gaussian, Inc., Wallingford, CT 06492, 2003.
34. J.M.L. Martin, C. Van Alsenoy, Gar2ped, University of Antwerp, 1995.
35. G.A. Guirgis, P. Klaboe, S. Shen, D.L. Powell, A. Gruodis, V. Aleksa, C.J. Nielsen, J. Tao, C. Zheng, and J.R. Durig J. Raman Spectrosc. 34 2003 322
36. P.L. Polavarapu J. Phys. Chem. 94 1990 8106
37. H. Yoshida, A. Ehara, and H. Matsuura Chem. Phys. Lett. 325 2000 477
38. M.W. Wong Chem. Phys. Lett. 256 1996 391
39. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502
40. A. Allerhand, and P.V.R. Schleyer J. Am. Chem. Soc. 85 1963 1715
41. H. Yuksek, I. Cakmak, S. Sadi, M. Alkan, and H. Baykara Int. J. Mol. Sci. 6 2005 219
42. C. Amovilli, V. Barone, R. Cammi, E. Cance's, M. Cossi, B. Mennucci, C.S. Pomelli, and J. Tomasi Adv Quantum Chem. 32 1998 227
43. J. Tomasi, B. Mennucci, and R. Cammi Chem. Rev. 105 2005 2999
44. E. Runge, and E.K.U. Gross Phys. Rev. Lett. 52 1984 997
45. K. Fukui Science 218 1982 747