FTIR and FT-Raman spectra, molecular geometry, vibrational assignments, first-order hyperpolarizability, ab initio and DFT calculations for 3,4-dimethoxybenzonitrile

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 81, Issue 1, 2011, Pages 466-474

  Jeyavijayan, S ^a   Arivazhagan, M ^b  

^a J J COLLEGE OF ENGINEERING AND TECHNOLOGY   (India)

^b AA Govt Arts College   (India)

Author keywords

3,4 Dimethoxybenzonitrile; Ab initio; DFT calculations; FT Raman; FTIR

Indexed keywords

3,4-DIMETHOXYBENZONITRILE; AB INITIO; DFT CALCULATION; FT-RAMAN; FTIR;

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; MOLECULES; QUANTUM CHEMISTRY; QUANTUM THEORY; RAMAN SCATTERING; VIBRATION ANALYSIS;

CALCULATIONS;

ANISOLE DERIVATIVE; BENZONITRILE; CARBON; HYDROGEN; NITRILE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; FLUORESCENCE POLARIZATION; HYDROGEN BOND; INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS; QUANTUM THEORY; RAMAN SPECTROMETRY; STEREOISOMERISM; THEORETICAL MODEL; VIBRATION;

ANISOLES; CARBON; FLUORESCENCE POLARIZATION; HYDROGEN; HYDROGEN BONDING; MODELS, MOLECULAR; MODELS, THEORETICAL; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; NITRILES; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; STEREOISOMERISM; VIBRATION;

EID: 80052938189     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.06.039     Document Type: Article

References (42)

1. P.N. Parasad, and D.J. Williams Introduction to Nonlinear Optical Effects in Molecules and Polymers 1991 John Wiley & Sons New York
2. J. Zyss Molecular Nonlinear Optics: Materials, Physics and Devices 1993 Academic Press Boston
3. V. Krishnakumar, N. Surumbarkuzhali, and S. Muthunatesan Spectrochim. Acta 71A 2009 1810 1813
4. N. Misra, O. Prasad, L. Sinha, and A. Pandey J. Mol. Struct. (Theochem) 822 2007 45 47
5. N. Sundaraganesan, C. Meganathan, B. Dominic Joshua, P. Mani, and A. Jayaprakash Spectrochim. Acta 71A 2008 1134 1139
6. G.D. Fleming, I. Golsio, A. Aracena, F. Celis, L. Vera, R. Koch, and M. Campos-Vallette Spectrochim. Acta 71A 2008 1074 1079
7. V.K. Rastogi, M. Alcolea Palafox, R.P. Tanwar, and L. Mittal Spectrochim. Acta 58A 2002 1987 2004
8. S.S. Andrews, and S.G. Boxer J. Phys. Chem. 104A 2000 11853 11863
9. S.S. Andrews, and S.G. Boxer J. Phys. Chem. 106A 2002 469 477
10. I.T. Suydam, C.D. Snow, V.S. Pande, and S.G. Boxer Science 313 2006 200 204
11. A.R. Krishnan, H. Saleem, S. Subashchandrabose, N. Sundaraganesan, and S. Sebastain Spectrochim. Acta 78A 2011 582 589
12. Z. Zhengyu, and Du. Dongmei J. Mol. Struct. (Theochem) 505 2000 247 251
13. Z. Zhengyu, Fu. Aiping, and Du. Dongmei Int. J. Quant. Chem. 78 2000 186 189
14. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J..A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox Gaussian09, Revision A.02 2009 Gaussian Inc. Wallingford, CT
15. H.B. Schlegel J. Comput. Chem. 3 1982 214 218
16. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
17. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B37 1988 785 789
18. P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs, and A. Vargha J. Am. Chem. Soc. 105 1983 7037 7047
19. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 3093 3100
20. G. Fogarasi, and P. Pulay J.R. Durig, Vibrational Spectra and Structure vol. 14 1985 Elsevier Amsterdam 125 (Chapter 3)
21. G. Fogarasi, X. Zhou, P.W. Taylor, and P. Pulay J. Am. Chem. Soc. 114 1992 8191 8201
22. T. Sundius J. Mol. Struct. 218 1990 321 326
23. T. Sundius Vib. Spectrosc. 29 2002 89 95
24. MOLVIB (V.7.0): Calculation of Harmonic Force Fields and Vibrational Modes of Molecules, QCPE Program No. 807, 2002.
25. A. Frisch, A.B. Nielson, and A.J. Holder Gaussview Users Manual 2000 Gaussian Inc. Pittsburgh, PA
26. P.L. Polavarapu J. Phys. Chem. 94 1990 8106 8112
27. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A.Y. Wang, and J.R. Durig Spectrochim. Acta 49A 1993 2007 2026
28. X.W. Cheng Acta Crystallogr. E63 2007 o3797
29. D.A. Kleinman Phys. Rev. 126 1962 1977 1979
30. V.B. Jothy, T. Vijayakumar, V.S. Jayakumar, K. Udayalekshmi, K. Ramamoorthy, and I. Hubert Joe J. Raman Spectrosc. 38 2007 1148 1158
31. P.L. Anto, R.J. Anto, H.T. Varghese, C. Yohannan Panicker, and D. Philip J. Raman Spectrosc. 41 2010 113 119
32. V. Krishnakumar, and S. Dheivamalar Spectrochim. Acta 71A 2008 465 470
33. S. Ramalingam, S. Periandy, and S. Mohan Spectrochim. Acta 77A 2010 73 81
34. V. Krishnakumar, and N. Prabavathi Spectrochim. Acta 72A 2009 738 742
35. B. Smith Infrared Spectral Interpretation: A Systematic Approach 1999 CRC Press Washington, DC
36. S. Ramalingam, S. Periandy, B. Narayanan, and S. Mohan Spectrochim. Acta 76A 2010 84 92
37. V. Krishnakumar, and R. Ramasamy Spectrochim. Acta 69A 2008 8 17
38. N. Sundaraganesan, G. Elango, S. Sebastian, and P. Subramani Indian J. Pure Appl. Phys. 47 2009 481 490
39. G. Socrates Infrared and Raman Characteristic Group Frequencies - Tables and Charts third ed. 2001 Wiley Chichester
40. P.B. Nagabalasubramanian, S. Periandy, S. Mohan, and M. Govindarajan Spectrochim. Acta 73A 2009 277 280
41. Y. Ataly, D. Avci, and A. BaSoglu Struct. Chem. 19 2008 239 246
42. T. Vijayakumar, I. HubertJoe, C.P.R. Nair, and V.S. Jayakumar Chem. Phys. 343 2008 83 89