Comparison of the performance of different DFT methods in the calculations of the molecular structure and vibration spectra of serotonin (5-hydroxytryptamine, 5-HT)

Journal of Molecular Structure

Volumn 1013, Issue , 2012, Pages 111-118

  Yang, Yue ^a   Gao, Hongwei ^a  

^a WENZHOU MEDICAL UNIVERSITY   (China)

Author keywords

Basis sets; DFT; Molecular structure; Serotonin; Vibration spectra

Indexed keywords

BASIS SETS; DENSITY FUNCTIONAL THEORY METHODS; DFT; DFT METHOD; EXPERIMENTAL DATA; MONOAMINE NEUROTRANSMITTERS; SEROTONIN; VIBRATION SPECTRA;

FORECASTING;

MOLECULAR STRUCTURE;

EID: 84863374558     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.01.018     Document Type: Article

References (29)

1. N. Bellec, K. Boubeker, R. Carlier, P. Hopiot, D. Lorcy, and A. Tallec J. Phys. Chem. A 104 2000 9750 9759
2. N. Rooke, D.J. Li, J. Li, and W.M. Keung J. Med. Chem. 43 2000 4169 4179
3. F.G. Graeff Pharmacol. Biochem. Behav. 54 1996 129 141
4. J. Hannon, and D. Hoyer Behav. Brain Res. 195 2008 198 213
5. J.F. Deakin, and F.G. Graeff J. Psychopharmacol. 5 1991 305 315
6. D. Hoyer, and J.P. Hannon Pharmacol. Biochem. Behav. 71 2002 533 554
7. A.P. Mazurek, and H. Weinstein Int. J. Quantum Chem. 26 1984 183 194
8. S. Bayari, S. Saglam, and H.F. Ustundag J. Mol. Struct. (THEOCHEM) 726 2005 225 232
9. T. Ziegler Chem. Rev. 91 1991 651 667
10. B.G. Johnson, P.M.W. Gill, and J.A. Pople J. Chem. Phys. 98 1993 5612 5626
11. N.C. Handy, C.W. Murray, and R.D. Amos J. Phys. Chem. 97 1993 4392 4396
12. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502 16513
13. B.G. Johnson, P.M.W. Gill, and J.A. Pople J. Phys. Chem. 98 1993 5612 5626
14. J.W. Finley, and P.J. Stephens J. Mol. Struct. (THEOCHEM) 357 1995 225 232
15. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Fris J. Phys. Chem. 98 1994 11623 11627
16. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 3093 3100
17. 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, D.J. Fox, Gaussian, Inc., Wallingford CT, 2009.
18. C. Adamo, and V. Barone J. Chem. Phys. 108 1998 664 675
19. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200 1211
20. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 78 1997 1396
21. A.L. Magalhães, and A.S. Soares Pinto Theor. Chem. Acc. 110 2003 70 78
22. H. Yoshida, A. Ehara, and H. Matsuura Chem. Phys. Lett. 325 2000 477 483
23. H. Yoshida, K. Takeda, J. Okamura, A. Ehara, and H. Matsuura J. Phys. Chem. A 106 2002 3580 3586
24. P. Hohenberg, and W. Kohn Phys. Rev. B 136 1964 864 871
25. D.C. Langreth, and M.J. Mehl Phys. Rev. B 28 1983 1809 1834
26. A.D. Becke J. Chem. Phys. 84 1986 4524 4529
27. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 1992 6671 6687
28. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
29. S. Kurth, J.P. Perdew, and P. Blaha Int. J. Quantum Chem. 75 1999 889 909