Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV-vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 86, Issue , 2012, Pages 159-173

  Chaitanya, K ^a  

^a ANDHRA UNIVERSITY   (India)

Author keywords

Benzophenone 2,4 dicarboxylic acid; FT IR; FT Raman; NBO analysis; NCA

Indexed keywords

AB INITIO; ATOMIC CHARGE; B3LYP/6-31G; BASIS SETS; BOND ANGLE; CONDENSED STATE; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY-FUNCTIONAL METHODS; ELECTRONIC ABSORPTION PROPERTIES; FIRST HYPERPOLARIZABILITIES; FIRST ORDER; FRONTIER MOLECULAR ORBITALS; FT-IR; FT-RAMAN; FT-RAMAN SPECTRUM; FUTURE APPLICATIONS; HARMONIC VIBRATIONAL FREQUENCIES; HF/6-31G; HYPER-POLARIZABILITY; INFRARED INTENSITY; LUMO ENERGY; MOLECULAR GEOMETRIES; MULLIKEN POPULATION ANALYSIS; NBO ANALYSIS; NCA; RAMAN ACTIVITIES; SCALED QUANTUM MECHANICAL FORCE FIELDS; STABILITY OF MOLECULES; TITLE COMPOUNDS; UV-VIS SPECTRA; VIBRATIONAL ANALYSIS;

AROMATIC POLYMERS; CALCULATIONS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; MOLECULAR ORBITALS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; MOLECULES; QUANTUM THEORY; THERMOACOUSTICS; THERMODYNAMIC PROPERTIES;

SPECTROSCOPIC ANALYSIS;

BENZOPHENONE; BENZOPHENONE 2,4 DICARBOXYLIC ACID; BENZOPHENONE 2,4-DICARBOXYLIC ACID; BENZOPHENONE DERIVATIVE; DICARBOXYLIC ACID; ION;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; THERMODYNAMICS; ULTRAVIOLET SPECTROPHOTOMETRY; VIBRATION;

BENZOPHENONES; COMPUTER SIMULATION; DICARBOXYLIC ACIDS; IONS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; VIBRATION;

EID: 83655202649     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.09.069     Document Type: Article

References (48)

1. B. Zhao, W.-Q. Lu, Z.-H. Zhou, and Y. Wu J. Mater. Chem. 10 2000 1513 1517
2. D.M. Burland, R.D. Miller, and C.A. Walsh Chem. Rev. 94 1994 31 75
3. I. McCulloch, and H. Yoon J. Polym. Sci. A: Polym. Chem. 33 1995 1177 1183
4. M. Ahlheim, M. Barzoukas, P.V. Bedworth, M. Blanchard-Desce, A. Fort, Z.Y. Hu, S.R. Marder, J.W. Perry, C. Runser, M. Staehelin, and B. Zysset Science 271 1996 335 337
5. S. Gilmour, A.K.Y. Jen, S.R. Marder, A.J. Neissink, J.W. Perry, J. Skindhoj, and Y.M. Cai Mater. Res. Symp. Proc. 328 1994 485 490
6. A. Ulman, C.S. Willand, W. Köher, D.R. Robbelo, D.J. Williams, and L. Handley J. Am. Chem. Soc. 112 1990 7083 7090
7. M.A.V. Ribeiro da Silva, L.M.P.F. Amaral, F.C.R. Guedes, and J.R.B. Gomes J. Phys. Org. Chem. 19 2006 689 696
8. S. Giorgianni, A. Passerini, A. Gambia, S. Ghersetti, and G. Spunta Spectrosc. Lett. 13 1980 445 455
9. V. Volovsek, G. Baranovic, L. Colombo, and J.R. Durig J. Raman Spectrosc. 22 1991 35 41
10. V. Volovsek, G. Baranovic, and L. Colombo J. Mol. Struct. 266 1992 217 222
11. W. Sasiadek, M. Maczka, E. Kucharska, J. Hanuza, A.A. Kaminskii, and H. Klapper J. Raman Spectrosc. 36 2005 912 923
12. W. Sasiadek, E. Kucharska, J. Hanuza, M. Maczka, A.A. Kaminskii, and H. Klapper Vib. Spectrosc. 43 2007 165 176
13. J. Wang, B.R. Nayak, D. Creed, C.E. Hoyle, and L.J. Mathias Polymer 46 2005 6897 6909
14. A.D. Becke Phys. Rev. A 38 1988 3098 3100
15. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785 789
16. 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, V. Bakken, 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, and J.A. Pople Gaussian 03, Revision E.01 2004 Gaussian, Inc. Wallingford, CT
17. A. Frisch, A.B. Nielsen, A.J. Holder, Gaussview Users Manual, Gaussian Inc., Pittsburgh, 2007.
18. G. Fogarasi, and P. Pulay J.R. Durig, Vibrational Spectra and Structure vol. 14 1985 Elsevier Amsterdam 125
19. P. Pulay, G. Fogarasi, F. Pang, and J.E. Boggs J. Am. Chem. Soc. 101 1979 2550 2560
20. G. Fogarasi, X. Zhou, P.W. Taylor, and P. Pulay J. Am. Chem. Soc. 114 1992 8191 8201
21. T. Sundius J. Mol. Struct. 218 1990 321 326
22. T. Sundius Vib. Spectrosc. 29 2002 89 95
23. E.D. Glendering, A.E. Reed, J.E. Carpenter, and F. Weinhold NBO Version 3.1, TCI 1998 University of Wisconsin Madison
24. P.L. Polavarapu J. Phys. Chem. 94 1990 8106 8112
25. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A.Y. Wang, and J.R. Durig Spectrochim. Acta A 49 1993 2007 2026
26. Ts.M. Kolev, and B.A. Stamboliyska Spectrochim. Acta A 56 1999 119 126
27. B. Kojic-Prodic, N. Bresciani-Pahor, and Davor Acta Cryst. C 46 1990 430 432
28. M. Batley, R. Bramley, and K. Robinson Proc. R. Soc. Lond. A 369 1979 175 185
29. S. Mohan, and V. Illangovan Indian J. Pure Appl. Phys. 31 1993 750 754
30. N.P.G. Roeges A Guide to Complete Interpretation of Infrared Spectra of Organic Structures 1994 Wiley New York
31. L.J. Bellamy The Infra-red Spectra of Complex Molecules 1975 Chapman and Hall Ltd. London
32. G. Varsanyi Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives vols. 1and 2 1974 Adam Hilger
33. G. Socrates Infrared Characteristic Group Frequencies 1990 Wiley-Inter Science Publication New York
34. N.B. Colthup, L.H. Daly, and S.E. Wiberley Introduction to Infrared and Raman Spectroscopy 1964 Academic Press, Inc. London
35. B. Smith Infrared Spectral Interpretation, A Systematic Approach 1999 CRC Press Washington, DC
36. P. Sett, T. Misra, S. Chattopadhyay, A.K. De, and P.K. Mallick Vib. Spectrosc. 44 2007 331 342
37. D. Michalska, D.C. Bienko, A.J.A. Bienko, and Z. Latajaka J. Phys. Chem. 100 1996 17786 17790
38. D.N. Sathyanarayana Vibrational Spectroscopy - Theory and Applications second ed. 2004 New Age International (P) Limited Publishers New Delhi
39. I.D. Sadekov Russ. Chem. Rev. 30 1970 179 195
40. S.K. Ignatov Moltran v.2.5 - Program for Molecular Visualization and Thermodynamic Calculations 2004 University of Nizhny Novgorod http://ichem.unn.ru/Moltran
41. C. James, A. AmalRaj, R. Reghunathan, I. Hubert Joe, and V.S. JayaKumar J. Raman Spectrosc. 37 2006 1381 1392
42. L.J. Na, C.Z. Rang, and Y.S. Fang J. Zhejiang Univ. Sci. 6B 2005 584 589
43. S. Gunasekaran, R.A. Balaji, S. Kumaresan, G. Anand, and S. Srinivasan Can. J. Anal. Sci. Spectrosc. 53 2008 149 161
44. M. Thomas Ultraviolet and Visible Spectroscopy second ed. 1996 Wiley New York, USA p. 172
45. M.W. Wong, K.B. Wiberg, and M.J. Frisch J. Am. Chem. Soc. 114 1992 1645 1652
46. S. Miertus, E. Scrocco, and J. Tomasi Chem. Phys. 65 1982 239 245
47. T.A. Koopmans Physica 1 1933 104 113
48. H.F. Grutzmacher, and R. Schubert Org. Mass Spectrom. 14 1979 567 570