Inter-molecular vibrational frequencies of doubly hydrogen-bonded complexes involving 2-pyridone: Reliability of few selected theoretical level of calculations

Chemical Physics Letters

Volumn 473, Issue 1-3, 2009, Pages 10-16

  Hazra, Montu K ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

2-PYRIDONE; AB-INITIO; BASIS SETS; DISPERSED FLUORESCENCE SPECTROSCOPIES; FUNCTIONALS; HYDROGEN-BONDED COMPLEXES; INTER-MOLECULAR VIBRATIONS; MOLECULAR VIBRATIONAL FREQUENCIES; MP2/6-31G; QUANTUM CHEMISTRY CALCULATIONS;

FLUORESCENCE; HYDROGEN; HYDROGEN BONDS; MOLECULAR STRUCTURE; OLIGOMERS;

MOLECULAR VIBRATIONS;

EID: 64649088867     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.03.034     Document Type: Article

References (36)

1. Lamola A.A., and Eisinger J. Biochim. Biophys. Acta 240 (1971) 313
2. Daniels M., and Hauswirth W. Science 171 (1971) 675
3. Callis P.R. Annu. Rev. Phys. Chem. 34 (1983) 329
4. Fujii M., Tamura T., Mikami N., and Ito M. Chem. Phys. Lett. 126 (1986) 583
5. Tsuchiya Y., Tamura T., Fujii M., and Ito M. J. Phys. Chem. 92 (1988) 1760
6. Brady B.B., Peteanu L.A., and Levy D.H. Chem. Phys. Lett. 147 (1988) 538
7. Müller A., Talbot F., and Leutwyler S. J. Am. Chem. Soc. 124 (2002) 14486
8. Hazra M.K., and Chakraborty T. J. Phys. Chem. A 110 (2006) 9130
9. Hazra M.K., Samanta A.K., and Chakraborty T. J. Chem. Phys. 125 (2006) 214302
10. Hazra M.K., Samanta A.K., and Chakraborty T. J. Phys. Chem. A 111 (2007) 7813
11. Hazra M.K., and Chakraborty T. J. Phys. Chem. A 112 (2008) 1100
12. Carney J.R., and Zwier T.S. J. Phys. Chem. A 103 (1999) 9943
13. Matsuda Y., Ebata T., and Mikami N. J. Chem. Phys. 110 (1999) 8397
14. Yokoyama H., Watanabe H., Omi T., Ishiuchi S., and Fujii M. J. Phys. Chem. A 105 (2001) 9366
15. Frey J.A., Müller A., Frey H.-M., and Leutwyler S. J. Chem. Phys. 121 (2004) 8237
16. Gonzalez O.Mo., and Yanez M. J. Comp. Chem. 18 (1997) 1124
17. Tuma C., Boese A.D., and Handy N.C. Phys. Chem. Chem. Phys. 1 (1999) 3939
18. Zhao Y., and Truhlar D.G. Phys. Chem. Chem. Phys. 7 (2005) 2701
19. Swart M., van der Wijst T., Guerra C.F., and Bickelhaupt F.M. J. Mol. Model. 13 (2007) 1245
20. ** level of calculation. Every time, optimizations have been performed twice to reconfirmation.
21. M.J. Frisch, G.W. Trucks, H.B. Schlegel et al., Gaussian 03, Revision B.05, Gaussian Inc., Pittsburgh, PA, 2003.
22. Dkhissi A., and Blossey R. Chem. Phys. Lett. 439 (2007) 35
23. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
24. Müller A., Talbot F., and Leutwyler S. J. Chem. Phys. 112 (2000) 3717
25. Müller A., Talbot F., and Leutwyler S. J. Chem. Phys. 115 (2001) 5192
26. Müller A., Losada M., and Leutwyler S. J. Phys. Chem. A 108 (2004) 157
27. Tsuzuki T., and Luthi H.P. J. Chem. Phys. 114 (2001) 3949
28. van der Wijst T., Guerra C.F., Swart M., and Bickelhaupt F.M. Chem. Phys. Lett. 426 (2006) 415
29. Sponer J., Jurecka P., and Habza P. J. Am. Chem. Soc. 126 (2004) 10142
30. Nandi C.K., Hazra M.K., and Chakraborty T. J. Chem. Phys. 121 (2004) 5261
31. Nandi C.K., Hazra M.K., and Chakraborty T. J. Chem. Phys. 121 (2004) 7562
32. Nandi C.K., Hazra M.K., and Chakraborty T. J. Chem. Phys. 123 (2005) 124310
33. Nimlos M.R., Kelley D.F., and Bernstein E.R. J. Phys. Chem. 93 (1989) 643
34. Varsanyi G. Vibrational Spectra of Benzene Derivatives (1969), Academic, New York
35. Reimann B., Buchhold K., Barth H.D., Brutschy B., Tarakeshwar P., and Kim K.S. J. Chem. Phys. 117 (2002) 8805
36. Catalan J., Pérez P., del Valle J.C., de Paz J.L.G., and Kasha M. Proc. Natl. Acad. Sci. USA 99 (2002) 5793