Optimized geometry and vibrational spectra and NBO analysis of solid state 2,4,6-tri-fluorobenzoic acid hydrogen bonded dimer

Journal of Molecular Structure

Volumn 988, Issue 1-3, 2011, Pages 24-34

  Mukherjee, V ^a   Singh, N P ^a   Yadav, R A ^b  

^a UDAI PRATAP AUTONOMOUS COLLEGE   (India)

^b BANARAS HINDU UNIVERSITY   (India)

Author keywords

2,4,6 Tri fluorobenzoic acids; DFT and SQMFF; FTIR spectra; Molecular geometries; NBO; Raman spectra

Indexed keywords

DFT AND SQMFF; FLUOROBENZOIC ACIDS; FTIR SPECTRA; MOLECULAR GEOMETRIES; NBO; RAMAN SPECTRA;

BOND LENGTH; CATALYTIC OXIDATION; FLUORINE; GEOMETRY; HYDROGEN; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; OPTIMIZATION; RAMAN SCATTERING; RAMAN SPECTROSCOPY;

DIMERS;

EID: 79951671576     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.11.064     Document Type: Article

References (56)

1. F. Madeja, and M. Havenith J. Chem. Phys. 117 2002 7162
2. P.R.L. Markwick, N.L. Doltsinis, and D. Marx J. Chem. Phys. 122 2005 54112
3. Z. Smedarchina, A. Fernandez-Ramos, and W. Siebrand J. Chem. Phys. 122 2005 134309
4. J. Antony, G. von Helden, G. Meijer, and B. Schmidt J. Chem. Phys 123 2005 14305
5. C.K. Nandi, M.K. Hazra, and T. Chakraborty J. Chem. Phys. 121 2004 7562
6. C.K. Nandi, M.K. Hazra, and T. Chakraborty J. Chem. Phys. 123 2005 124310
7. C.U. Galdiga, T. Greibrokk, and Fresenius J. Anal. Chem. 361 1998 797
8. K. Kreutz, A. Schlossberg, US Patent 6395,720 B1, 2002.
9. V. Mukherjee, K. Singh, N.P. Singh, and R.A. Yadav Vib. Spectrosc. 47 2008 26
10. V. Mukherjee, K. Singh, N.P. Singh, and R.A. Yadav Spectrochim. Acta 71 2008 1571
11. V. Mukherjee, K. Singh, N.P. Singh, and R.A. Yadav Spectrochim. Acta 73 2009 44
12. V. Mukherjee, N.P. Singh, and R.A. Yadav Spectrochim. Acta 73 2009 249
13. V. Mukherjee, N.P. Singh, and R.A. Yadav Vib. Spectrosc. 52 2010 163
14. V. Mukherjee, N.P. Singh, and R.A. Yadav Spectrochim. Acta 74 2009 1107
15. J.H.S. Green Spectrochim. Acta 33 1977 575
16. Y. Kim, and K. Machida Spectrochim. Acta 42 1986 881
17. E. Sanchez de la Blanca, J.L. Nunez, and P. Martinez J. Mol. Struct. 142 1986 45
18. K. Furic, and J.R. Durig Chem. Phys. Lett. 126 1986 92
19. M. Boczar, K. Szczepoenk, M.J. Wojcik, and C. Paluszkiewicz J. Mol. Struct 700 2004 39
20. M.R. Johnson, and H.P. Trommsdorff Chem. Phys. Lett. 364 2002 181
21. F. Fillaux, M.H. Limage, and F. Romain Chem. Phys. 276 2002 181
22. S.G. Stepanian, I.D. Reva, E.D. Radchenko, and G.G. Sheina Vib. Spectrosc. 11 1996 123
23. I.D. Reva, and S.G. Stepanian J. Mol. Struct. 349 1995 337
24. H.T. Flakus, and M. Chemecki Spectrochim. Acta 58 2002 179
25. P.K. Glasoe, S. Hallock, M. Hove, and J.M. Duke Spectrochim. Acta 27 1971 2309
26. J.M. Bakker, L.M. Aleese, G. von Helden, and G. Meijer J. Chem. Phys. 119 2003 11180
27. K. Furic, and L. Colombo J. Raman Spectrosc. 17 1986 23
28. G. Klausberger, K. Furic, and L. Colombo J. Raman Spectrosc. 6 1977 277
29. V.B. Singh, and I.S. Singh Current Sci. 36 1967 365
30. 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 and J.A. Pople, Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford CT, 2004.
31. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 3093
32. P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs, and A. Vargha J. Am. Chem. Soc. 105 1983 7037
33. J.B. Foresman, and A. Frisch Exploring Chemistry with Electronic Structure Methods second ed. 1996 Gaussian, Inc. Pittsburg, PA
34. T. Sundius J. Mol. Struct. 218 1990 321
35. T. Sundius Vib. Spectrosc. 29 2002 89
36. G. Keresztury, S. Holly, G. Besenyei, J. Varga, A. Wang, and J.R. Durig Spectrochim. Acta 49 1993 2007
37. G. Keresztury J.M. Chalmers, P.R. Griffth, Raman Spectroscopy: Theory in Handbook of Vibrational Spectroscopy vol. 1 2002 John Wiley & Sons Ltd. New York 71 87
38. P. Hobza, and R. Zahradnik Intermolecular Complexes 1988 Elsevier Amsterdam
39. F.B. van Duijneveldt, J.G.C.M. van Duijneveldt-van de Rijdt, and J.H. van Lenthe Chem. Rev. 94 1994 1873
40. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1, TCI, University of Wisconsin, Madison, 1998.
41. J. Chocholousova, V. Spirko, and P. Hobza Phys. Chem. Chem. Phys. 6 2004 37
42. G.A. Sim, J.M. Robertson, and T.H. Goodwin Acta Cryst. 8 1955 157
43. M. Colapietro, A. Domenicano, and G.P. Ceccarini Acta Cryst. B35 1979 890
44. T. Taga, N. Yamamoto, and K. Osaki Acta Cryst. C41 1985 153
45. A.A. Knapik, W. Minor, and M. Chruszcz Acta Cryst. E64 2008 o466
46. W. Potrzebowski, and M. Chruszcz Acta Cryst. E63 2007 o2754
47. P. Pulay, G. Fogarasi, F. Pang, and J.E. Boggs J. Am. Chem. Soc. 101 1979 2550
48. G. Fogarasi, X. Zhou, P.W. Taylor, and P. Pulay J. Am. Chem. Soc. 114 1992 8191
49. E.B. Wilson Jr. Phys. Rev. 45 1934 706
50. G. Varsanyi, Assignment for Vibrational Spectra of Seven Hundred Benzene Derivatives, vol. 1, Adam Hilger, London, 1974, pp. 370-377.
51. D. Steele Spectrochim. Acta 18 1962 915
52. N.B. Colthup, L.H. Daly, and S.E. Wiberley Introduction to Infrared and Raman spectroscopy 1964 Academic Press New York and London
53. D. Lin-Vein, N.B. Colthup, W.G. Fateley, and J.G. Grasselli The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules 1991 Academic Press San Diego
54. M. Urbanová, V. Setnicka, F.J. Devlin, and P.J. Stephens J. Am. Chem. Soc. 127 2005 6700
55. S.A. Brandán, F. Márquez López, M. Montejo, J.J. López González, and A. Ben Altabef Spectrochim. Acta 75 2010 1422
56. A.E. Reed, L.A. Curtiss, and F. Weinhold Chem. Rev. 88 1988 899