DFT, FT-Raman and FT-IR investigations of 1-cyclobutylpiperazine

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 90, Issue , 2012, Pages 109-117

  Baǧlayan, Özge ^a   Kaya, Mehmet Fatih ^b   Parlak, Cemal ^b   Şenyel, Mustafa ^a  

^a ANADOLU UNIVERSITY   (Turkey)

^b DUMLUPINAR UNIVERSITY   (Turkey)

Author keywords

1 Cyclobutylpiperazine; B3LYP; DFT; PED; Solvent effect; Vibrational spectra

Indexed keywords

THERMODYNAMICS; VIBRATIONAL SPECTRA;

1-CYCLOBUTYLPIPERAZINE; B3LYP; DFT; PED; SOLVENT EFFECT;

MOLECULAR ORBITALS;

EID: 84962339142     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.12.048     Document Type: Article

References (26)

1. P.D. Pierson, A. Fettes, C. Freichel, S.G. McArthur, C. Hertel, J. Huwyler, P. Mohr, T. Nakagawa, M. Nettekoven, J.M. Plancher, S. Raab, H. Richter, O. Roche, R.M.R. Sarmiento, M. Schmitt, F. Schuler, T. Takahashi, S. Taylor, C. Ullmer, and R. Wiegand J. Med. Chem. 52 2009 3855 3868
2. G. Bruton, B.S. Orlek, K.K. Rana, US Patent, 7.592.347 B2, 2009.
3. L. Xie, J.W. Ochterski, Y. Gao, B. Han, T.M. Caldwell, Y. Xu, J.M. Peterson, P. Ge, R. Ohliger, US Patent, 0049571 A1, 2007.
4. M. Jeske, I. Flumme, F. Stoll, H. Beck, M. Akbaba, US Patent, 0269420 A1, 2009.
5. W.C. Pringle, J.M. Peterson, L. Xie, P. Ge, Y. Gao, J.W. Ochterski, J. Lan, US Patent, 7.728.009 B1, 2010.
6. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 3093 3100
7. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502 16513
8. E.J. Ocola, T. Brito, K. McCann, and J. Laane J. Mol. Struct. 978 2010 74 78
9. S. Breda, I. Reva, and R. Fausto J. Mol. Struct. 887 2008 75 86
10. J.R. Durig, A. Ganguly, A.M. El Defrawy, G.A. Guirgis, T.K. Gounev, W.A. Herrebout, and B.J. Van Der Veken J. Mol. Struct. 918 2009 64 76
11. J.R. Durig, A. Ganguly, A.M. El Defrawy, T.K. Gounev, and G.A. Guirgis Spectrochim. Acta A 71 2008 1379 1389
12. C. Parlak J. Mol. Struct. 966 2010 1 7
13. Ö. Alver, and C. Parlak J. Mol. Struct. 975 2010 85 92
14. Ö. Alver, and C. Parlak J. Theor. Comput. Chem. 9 2010 667 685
15. Ö. Alver, and C. Parlak Vib. Spectrosc. 54 2010 1 9
16. 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, J.E. Peralta Jr., 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, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox Gaussian 09, Revision A.1 2009 Gaussian Inc. Wallingford, CT
17. R.D. Dennington, T.A. Keith, and J.M. Millam GaussView 5.0.8 2008 Gaussian Inc.
18. S. Miertus, E. Scrocco, and J. Tomasi Chem. Phys. 55 1981 117 129
19. M.H. Jamróz, Vibrational Energy Distribution Analysis: VEDA 4 Program, Warsaw, 2004.
20. P. Pulay, G. Forgasi, G. Pongor, J.E. Boggs, and A. Vargha J. Am. Chem. Soc. 105 1983 7037 7047
21. M.H. Jamróz, J.Cz. Dobrowolski, and R. Brzozowski J. Mol. Struct. 787 2006 172 183
22. D. Hür, and A. Güven J. Mol. Struct. (Theochem.) 583 2002 1 18
23. A. Yokazeki, and K. Kuchitsu Bull. Chem. Soc. Jpn. 44 1971 2352 2355
24. R.A. Pauptit, and J. Trotter Can. J. Chem. 61 1983 63 69
25. P.J. Hendra, and D.B. Powell Spectrochim. Acta 18 1962 299 306
26. D. Vedal, O.H. Ellestad, P. Klaboe, and G. Hagen Spectrochim. Acta A 32 1976 877 890