Ab initio studies on conformation, vibrational and electronic spectra of methyl methacrylate

Journal of Molecular Structure: THEOCHEM

Volumn 634, Issue 1-3, 2003, Pages 53-65

  Virdi, Ajit ^a   Gupta, V P ^a   Sharma, Archna ^a  

^a UNIVERSITY OF JAMMU   (India)

Author keywords

Ab initio calculations; Conformational analysis; Electronic transitions; Methyl methacrylate; Vibrational analysis

Indexed keywords

METHACRYLIC ACID METHYL ESTER;

AB INITIO CALCULATION; ARTICLE; CHEMICAL BINDING; CONFORMATIONAL TRANSITION; ELECTRIC POTENTIAL; ELECTRON TRANSPORT; MOLECULAR STABILITY; PHASE TRANSITION; QUANTUM MECHANICS; STRUCTURE ANALYSIS; THERMODYNAMICS; VIBRATION;

EID: 0042878609     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00244-6     Document Type: Article

References (21)

1. M.F. El-Bermani, Bull. Coll. Sci., Univ. Baghdad 16 (1975) 29.
2. V. Santhanam, S. Singh, J. Sobhanadri, Tetrahedron 39 (24) (1983) 4183.
3. T. Takemasa, I. Harumasa, H. Takeuchi, S. Konaka, J. Mol. Struct. 475 (1999) 55.
4. M.L.M. Rocco, M.C.A. Lopes, C.A. Lucas, E. Hollauer, E.E. Monteiro, G.G.B. de Souza, Chem. Phys. 223 (1997) 15.
5. B.L. Baker, M. Orgill, N.L. Owen, E.H. Stephenson, G.A. Williams, J.N. Macdonald, J.E. Boggs, J. Mol. Struct. 356 (1995) 95.
6. E. Hollauer, M.L.M. Rocco, M.C.A. Lopes, G.G.B. de Souza, J. Electron Spectrosc. Relat. Phenom. 104 (1999) 31.
7. P. Pulay, G. Fogarasi, G. Ponger, J.E. Boggs, A.J. Vargha, J. Am. Chem. Soc. 105 (1983) 7037.
8. G. Fogarasi, P. Pulay, Annu. Rev. Phys. Chem. 35 (1984) 191.
9. J. Baker, A.A. Jarzecki, P. Pulay, J. Phys. Chem. A 102 (1998) 1412.
10. H. Yoshida, K. Takeda, J. Okamura, A. Ehara, H. Matsuura, J. Phys. Chem. A 106 (2002) 3580.
11. H. Yoshida, A. Ehara, H. Matsuura, Chem. Phys. Lett. 325 (2000) 477.
12. 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. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J.J. Dannenberg, 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.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, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Computer Program Gaussian98, Gaussian, Inc., Pittsburgh PA, 2001.
13. Computer Program GAMESS.M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem. 14 (1993) 1347.
14. A. Virdi, A. Sharma, V.P. Gupta, Indian J. Phys 75B (6) (2001) 509.
15. S. Thakur, V.P. Gupta, B. Ram, Spectrochim. Acta A 55 (1997) 749.
16. S. Thakur, V.P. Gupta, Indian J. Phys 73B (4) (1999) 651.
17. T. Egawa, S. Maekawa, H. Fujiwara, H. Takeuchi, S. Konaka, J. Mol. Struct. 352/353 (1995) 193.
18. A. Sharma, V.P. Gupta, A. Virdi (unpublished)
19. J.R. Durig, P.A. Brletic, Y.S. Li, A.-Y. Wang, T.S. Little, J. Mol. Struct. 223 (1990) 291.
20. J.R. Durig, P.A. Brletic, J.S. Church, J. Chem. Phys. 76 (4) (1982) 1723.
21. B. Sjogren, A.N. de Brito, N. Correia, S. Lunell, B. Wannberg, U. Gelius, S. Svensson, J. Electron Spectrosc. Relat. Phenom. 59 (1992) 161.