Rotational isomers, NBO and spectral analyses of N-(2-hydroxyethyl) phthalimide based on quantum chemical calculations

Journal of Molecular Structure

Volumn 1033, Issue , 2013, Pages 40-50

  Lakshmi, A ^a   Balachandran, V ^b  

^a H H THE RAJAH S COLLEGE   (India)

^b Arignar Anna Government Arts College   (India)

Author keywords

HOMO LUMO; Isomers; N (2 hydroxyethyl)phthalimide; NBO; Vibrational spectra

Indexed keywords

CHARGE DENSITY DISTRIBUTIONS; ELECTROSTATIC POTENTIALS; FTIR AND FT-RAMAN SPECTRA; HOMO-LUMO; INFRARED AND RAMAN SPECTRA; INTERMOLECULAR HYDROGEN BONDING; ISO SURFACE; MOLECULAR REACTIVITY; NATURAL BOND ORBITAL ANALYSIS; NBO; PHTHALIMIDE; QUANTUM CHEMICAL CALCULATIONS; QUANTUM MECHANICAL; STABLE ISOMERS; WAVE NUMBERS;

HYDROGEN BONDS; MOLECULES; QUANTUM CHEMISTRY; QUANTUM THEORY; RAMAN SCATTERING; SPECTRUM ANALYSIS; VIBRATIONAL SPECTRA;

ISOMERS;

EID: 84866039299     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.08.002     Document Type: Article

References (28)

1. V. Balachandran, S. Lalitha, and S. Rajeswari Spectrochim. Acta, Part A 91 2012 146 157
2. B.A. Hess Jr., J. Schaad, P. Carsky, and R. Zaharaduick Chem. Rev. 86 1986 709
3. P. Pulay, and X. Zhou Forgarasi, in NATO ASI Series 99 1993 406
4. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 3099
5. M.J. Frisch, G.W. Trucks, H.B. Schlegal, G.E. Scuseria, M.A. Robb, J.R. Cheesman, V.G. Zakrzewski, J.A. Montgomerg Jr., R.E. Strtmann, J.C. Burant, S. Dapprich, J.M. Milliam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Camme, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malich, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stetanov, 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. Nsnsyskkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, and J.A. Pople GAUSSIAN 09, Revision A.02 2009 Gaussian, Inc. Pittsburgh
6. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
7. C. Lee, W. Yang, and R.R. Parr Phys. Rev. B37 1988 785 789
8. A. Frisch, A.B. Neilson, and A.J. Holder GAUSSVIEW User MANUAL 2009 Gaussian Inc. Pittsburgh, CT
9. A.E. Reed, and F. Weinhold J. Chem. Phys. 83 1985 1736 1740
10. A.E. Reed, R.B. Weinstock, and F. Weinhold J. Chem. Phys. 83 1985 735 746
11. A.E. Reed, and F. Weinhold J. Chem. Phys. 78 1983 4066 4073
12. J.P. Foster, and F. Weinhold J. Am. Chem. Soc. 102 1980 7211 7218
13. J. Chocholousova, V. Vladimir Spirko, and P. Hobza J. Phys. Chem. Chem. Phys. 6 2004 37 43
14. V. Krishnakumar, V. Balachandran, and T. Chithambarathan Spectrochim. Acta, Part A 62 2005 918 925
15. P. Pulay, G. Fogarasi, F. Pong, and J.E. Boggs J. Am. Chem. Soc. 101 1979 2550 2560
16. G. Socrates Infrared and Raman Characteristic Group Frequencies third ed. 2001 Wiley New York
17. G. Varsanyi Vibrational Spectra of Benzene Derivatives 1969 Academic Press NewYork
18. H. Lampert, W. Mikenda, and A. Karpten J. Phys. Chem. A 101 1997 2254 2263
19. V. Balachandran J. Mol. Struct. 92 2012 137 147
20. F.R. Dollish, W.G. Fateley, and F.F. Bentley Characteristics Raman Frequencies of Organic Compounds 1974 John Wiley New York
21. P.S. Kalsi Spectroscopy of Organic Compounds sixth ed. 2004 New Age International Publishers New Delhi
22. M. Silverstein, G. Clayton Basseler, and C. Morill Spectrometric Identification of Organic Compound 1981 Wiley NewYork
23. M. Jag Organic Spectroscopy - Principles and Application second ed. 2010 Narosa Publication House New Delhi
24. M. Snehalatha, C. Ravikumar, I. Hubert Joe, and V.S. Jayakumar J. Raman Spectrosc. 40 2009 1121 1126
25. D.A. Dhas, I. Hubert Joe, S.D.D. Roy, and T.H. Freeda Spectrochim. Acta, A 77 2010 36 44
26. P.B. Nagabalasubramanian, S. Periyandi, and S. Mohan Spectrochim. Acta, Part A 77 2010 150 159
27. S. Sagdinc, F. Kandemirli, and S.H. Bayari Acta, Part A 66 2007 405 412
28. V.P. Gupta, A. Sharma, V. Virdi, and V.J. Ram Spectrochim. Acta, Part A 64 2006 57 67