Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations

Journal of Molecular Structure: THEOCHEM

Volumn 940, Issue 1-3, 2010, Pages 82-86

  Prasad, Onkar ^a   Sinha, Leena ^a   Misra, Neeraj ^a   Narayan, Vijay ^a   Kumar, Naveen ^a   Pathak, Jitendra ^a  

^a UNIVERSITY OF LUCKNOW   (India)

Author keywords

Anticoagulant; Frontier orbital energy gap; Geometry optimization; Molecular electrostatic potential map

Indexed keywords

EID: 72049132627     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.10.011     Document Type: Article

References (22)

1. Valchev I., Binev R., Yordanova V., and Nikolov Y. Turk. J. Vet. Anim. Sci. 32 (2008) 237
2. Jin M.-c., Chen X.-h., Ye M.-l., and Zhu Y. J. Chromatogr. A 1213 (2008) 77
3. Giles D., Prakash M.S., and Ramaseshu K.V. J. Chem. E 4 (2007) 428
4. Moghaddam A.B., Ganjali M.R., Norouzi P., and Latifi M. Chem. Pharm. Bull. 54 (2006) 1391
5. Meena S., Shankar D., Ramseshu K.V., and Giles D. Indian J. Chem. 45B (2006) 1572
6. Ren P., Stark P.Y., Johnson R.L., and Bell R.G. J. Pharmacol. Exp. Ther. 201 (1977) 541
7. .
8. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
9. Becke A.D. J. Chem. Phys. 98 (1993) 5648
10. Lee C., Yang W., and Parr R.G. Phys. Rev. B37 (1988) 785
11. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200
12. Gaussian 03, Revision C.01, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., 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, T. 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. Salvador, 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, Inc., Wallingford CT, 2004.
13. Scott A.P., and Random L. J. Phys. Chem. 100 (1996) 16502
14. Dennington R., Keith T., Millam J., Eppinnett K., Hovell W.L., and Gilliland R. GaussView, Version 3.07 (2003), Semichem, Inc., Shawnee Mission, KS
15. M.H. Jamroz, Vibrational Energy Distribution Analysis: VEDA 4 Program, Warsaw, 2004.
16. Chetkina L.A., and Belsky V.K. Crystallogr. Rep. 53 (2008) 618
17. Ladd M. Introduction to Physical Chemistry. third ed. (1998), Cambridge University Press (Chapter 6)
18. Allen F.H., Kennard O., and Watson D.G. J. Chem. Soc. Perkin Trans. 2 (1987) 12, S1
19. Fleming I. Frontier Orbitals and Organic Chemical Reactions (1976), John Wiley and Sons, New York
20. Pulay P., Fogarasi G., Pongor G., Boggs J.E., and Vargha A. J. Am. Chem. Soc. 105 (1983) 7037
21. Perjessy A., and Hrnciar P. Tetrahedron 27 (1971) 6159
22. Tekin N., Namli H., and Turhan O. Vib. Spectrosc. 39 (2005) 214