Conformational stability, vibrational assignments of 2,3-dihydroxy benzaldehyde as supported by ab initio, hybrid density functional theory and normal coordinate analysis

Journal of Molecular Structure

Volumn 1038, Issue , 2013, Pages 52-61

  Balachandran, V ^a   Karpagam, V ^b  

^a Arignar Anna Government Arts College   (India)

^b Srinivasan Polytechnic College   (India)

Author keywords

2,3 dihydroxybenzaldehyde; Conformational stability; DFT; HF; HOMO LUMO; Vibrational spectra

Indexed keywords

2,3-DIHYDROXYBENZALDEHYDE; CONFORMATIONAL STABILITIES; DENSITY FUNCTIONAL THEORIES (DFT); DFT; HOMO-LUMO; HYBRID DENSITY FUNCTIONAL THEORY; INTERMOLECULAR HYDROGEN BONDS; NORMAL COORDINATE ANALYSIS;

AROMATIC POLYMERS; CALCULATIONS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; HAFNIUM; HYDROGEN BONDS; MOLECULES; RAMAN SCATTERING; VIBRATIONAL SPECTRA;

CONFORMATIONS;

EID: 84873719613     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2013.01.039     Document Type: Article

References (42)

1. E.R. Kenawy, F. Imam Abdel, A. Abou el-Magd, and Y. Mahmoud J. Bioactive Compatible Polym. 20 2005 95 111
2. D.N. Singh, I.D. Singh, and R.A. Yadav Indian J. Phys. 76 B3 2002 307 318
3. G. Ramana Rao, and A. Anjaneyulu Spectrochim. Acta Part 55 1999 749 760
4. P. Venkata Ramana Rao, and G. Ramana Rao Spectrochim. Acta Part A 58 2002 3205 3221
5. N. Akai, S. Kudoh, Masao, Takayanagi, and M. Nakata J. Photochim. Photobiol. A 150 2002 93 100
6. A. Nataraj, V. Balachandran, and T. Karthick J. Mol. Struct. 1006 2011 104 112
7. V. Balachandran, V. Karpagam, and A. Lakshmi J. Mol. Struct. 1021 2012 13 21
8. A. Nataraj, V. Balachandran, and T. Karthick J. Mol. Struct. 1031 2013 221 233
9. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
10. C. Lee, W. Yang, and R.G. Parr Phys. Rev. 1337 1988 785 789
11. J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Rubb, J. Rcheesman, V.G. Zakrzewski J.A. Montgomerg, Jr. R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Damiels, K.N. Kudin, M.C. Strain, O. Farkaso, J. Tomas, V. Barone, M.Cossi, R. Cammi, B. Mennucci, B. Pomelli, C. Adamo, S. Clifford, J. Ochcerski, G.A. Petersson, P.Y. Ayala, Q. Cai, 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. Lig, A. Liashnenko, P. Piskorz, J. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. AL-Laham, C.Y. Peny, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, M.W. Andres, C Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gauss 09, Rev A, vol. 11.4 Gaussian Inc., Pitts burgh, PA, 2009.
12. C. Lee, W. Yang, and R.G. Parr Phys. Rev. 1377 1998 785 789
13. M.J. Frisch, A.B. Nielsm, and A.J. Holder Gaussview User Manual 2008 Gaussian Pi Hsburgh
14. P. Pulay, G. Fogarasi, F. Pong, and J.E. Boggs J. Am. Chem. Soc. 101 1979 2550 2560
15. A.E. Reed, and F. Weinhold J. Chem. Phys. 83 1985 1736 1740
16. M. Snehalatha, C. Ravi Kumar, I. Hubert Joe, and V.S. Jaya Kumar J. Raman Spectrosc. 40 2009 121 1126
17. I. Hubert Joe, I. Kostova, C. Ravi Kumar, M. Amalanathan, and S.C. Pinzaru J. Raman Spectrosc. 40 2009 1033 1038
18. A.E. Ledesma, J. Zinczuk, A. Ben Altabef, and J.J. Lopez Gonzalez J. Raman Spectrosc. 40 2009 1004 1010
19. J. Chocholousova, V. Vladimir Spirko, and P. Hobza Chem. Phys. 6 2004 37 41
20. T. Sundius, MOLVIB A Program for harmonic force field calculations QCPE, Program, No 604, 1991.
21. T. Sundius Vib. Spectrosc. 29 2002 89 95
22. M. Kurt, and S. Yurdakul J. Mol. Struct. (Theochem.) 730 2005 59 67
23. N. Misra, O. Prasad, L. Sinha, and A. Pandey J. Mol. Struct. (Theochem.) 822 2007 45 47
24. B. Smith Infrared Spectral Interpretation-a Systematic Approach 1999 CRC Washington, D.C.
25. N.B. Clothup, L.H. Daly, and S.E. Wiberley Introduction to Infrared and Raman Spectroscopy 1990 Academic Press New York
26. V. Krishnakumar, and V. Balachandran Indian J. Pure Appl. Phys. 47 2009 823 827
27. H.J. Singh, and P. Srivastava Indian J. Pure Appl. Phys. 47 2009 557 562
28. J. Mohan Organic Spectroscopy-Principle and Applications, second ed. 2001 Narosa Publishing House New Delhi
29. V. Krishnakumar, and V. Balachandran Spectrochim. Acta Part A 63 2006 464 476
30. G. Scocrates Infrared and Raman Characteristic Group Wave Number-Tables and Charts third ed. 2001 Wiley New York
31. D.N. Sathyanarayana Vibrational Spectroscopy-Theory and Applications second ed. 2004 New Age international (P) Limited Publishers New Delhi
32. J.V. Pustinger, J.E. Katon, and F.F. Bentley Appl. Spectrosc. 18 1964 36 37
33. G.E. Campognaro, and J.L. Wood J. Mol. Struct. 6 1970 117 132
34. V. Krishnakumar, and S. Muthunatesan Spectrochim. Acta Part A 66 2007 1082 1090
35. S. Gunasekaran, and S. Ponnusamy Indian J. Pure Appl. Phys. 43 2005 838 843
36. G. Varasanyi Vibrational Spectra of Benzene Derivatives 1969 Academic Press New York
37. T. Shimanouchi, Y. Kalkiuti, and I. Gamo J. Chem. Phys. 25 1956 1241 1245
38. I. Hubert Joe J. Raman Spectrosc. 40 2009 1033 1038
39. Y. Ataly, D. Avci, and A. Basoglu Struct. Chem. 19 2008 239 246
40. T. Vijayakumar, and I. Hubert Joe Chem. Phys. 33 2008 83 99
41. T. Harada, H. Yoshida, K. Ohno, and H. Mastuura Chem. Phys. Lett. 362 2002 453 460
42. H. Mollendal, S. Gundersen, M.A. Tafipolsky, and H.V. Volden J. Mol. Struct. 444 1998 47 56