Theoretical studies of molecular structure and vibrational spectra of O-ethyl benzoylthiocarbamate

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 67, Issue 3-4, 2007, Pages 936-943

  Arslan, Hakan ^a   Flörke, Ulrich ^b   Külcü, Nevzat ^a  

^a MERSIN UNIVERSITY   (Turkey)

^b UNIVERSITY OF PADERBORN   (Germany)

Author keywords

Crystal structure; DFT; HF; Infrared spectrum; Molecular calculations; O Ethyl benzoylthiocarbamate

Indexed keywords

CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; FOURIER TRANSFORM INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; SYNTHESIS (CHEMICAL); VIBRATIONAL SPECTRA; X RAY DIFFRACTION ANALYSIS;

MOLECULAR CALCULATIONS; MOLECULAR GEOMETRY; ORTHORHOMBIC SPACE;

ESTERS;

THIOCARBAMIC ACID DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON PROBE MICROANALYSIS; INFRARED SPECTROSCOPY; THEORETICAL MODEL; VIBRATION; X RAY DIFFRACTION;

ELECTRON PROBE MICROANALYSIS; MODELS, CHEMICAL; MODELS, THEORETICAL; MOLECULAR STRUCTURE; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; THIOCARBAMATES; VIBRATION; X-RAY DIFFRACTION;

EID: 34249298319     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2006.09.011     Document Type: Article

References (33)

1. Walter W., and Bode K.D. Angew. Chem., Int. Ed. Engl. 6 4 (1967) 281
2. Alexander B.H., Gertler S.I., Oda T.A., Brown R.T., Ihndris R.W., and Beroza M. J. Org. Chem. 25 (1960) 626
3. R. Watcher, US patent, 901053, 1990
4. Watcher R. Chem. Abstr. 111 (1989) 128868a
5. G.A. Digenis, N.P. Rodis, US patent, 5539123, 1996
6. Digenis G.A., and Rodis N.P. Chem. Abstr. 125 (1996) 167993n
7. B.K. Trivedi, US patent, 8810816, 1988
8. Trivedi B.K. Chem. Abstr. 108 (1988) 167428d
9. Oba M., and Nishiyama K. Synthesis (1994) 624
10. Quas L., Schröder U., Schröder B., Dietze F., and Beyer L. Solv. Extr. Ion Exch. 18 (2000) 1167
11. Quas L., Ristau T., Schröder U., Dietze F., Beyer L., and Anorg Z. Allg. Chem. 627 (2001) 1909
12. Morales A.D., De Armas H.N., Blaton N.M., Peeters O.M., De Ranter C.J., Marquez H., and Hernandez R.P. Acta Cryst. C 56 (2000) 1042
13. Montiel-Ortega L.A., Rojas-Lima S., Otazo-Sanchez E., and Villagomez-Ibarra R. J. Chem. Crystallogr. 34 2 (2004) 89
14. Blewett G., Esterhuysen C., Bredenkamp M.W., and Koch K.R. Acta Cryst. C 60 (2004) o862
15. Blewett G., Bredenkamp M.W., and Koch K.R. Acta Cryst. C 61 (2005) o469
16. Ottenbrite R.M. J. Chem. Soc. Perkin Trans. 1 (1972) 88
17. Ares J.J., Urchek T.G., Palmer C.W., and Miller D.D. Magn. Res. Chem. 24 (1986) 460
18. Plutin A.M., Suarez M., Ochoa E., Machado T., Mocelo R., Concellon J.M., and Rodriguez-Solla H. Tetrahedron 61 (2005) 5812
19. Bruker. SHELXTL (Ver. 6.10) (2002), Bruker AXS Inc., Madison, WI, USA
20. 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, J.A. Pople, Gaussian 03W, Revision C.02, Gaussian Inc., Wallingford CT, 2004.
21. Foresman J.B., and Frisch E. Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian (1993), Gaussian, Pittsburgh, PA
22. Scott A.P., and Radom L. J. Phys. Chem. 100 41 (1996) 16502
23. Dennington R., Keith T., Millam J., Eppinnett K., Hovell W.L., and Gilliland R. GaussView, Version 3.07 (2003), Semichem Inc., Shawnee Mission, KS
24. Schröder U., Beyer L., Dietze F., Richter R., Schmidt S., and Hoyer E. J. Prakt. Chem. 337 (1995) 184
25. Arslan H., Flörke U., and Külcü N. Acta Cryst. E 59 (2003) o641
26. Arslan H., Flörke U., and Külcü N. J. Chem. Cryst. 33 12 (2003) 919
27. Arslan H., Flörke U., and Külcü N. Turk. J. Chem. 28 (2004) 673
28. Morales A.D., de Armas H.N., Blaton N.M., Peeters O.M., De Ranter C.J., Márquez H., and Hernández R.R. Acta Cryst. C 56 (2000) 503
29. Spartan 04 (2004), Wavefunction Inc., Irvine, CA, USA
30. Zhou W., Zhu L., Zhang Y., Yu Z., Lu L., and Yang X. Vib. Spec. 36 1 (2004) 73
31. Zwarich R., Smolarek J., and Goodman L. J. Mol. Spectrosc. 38 (1971) 336
32. Arslan H., and Ozpozan T. Asian J. Chem. 18 3 (2006) 1815
33. Krishnakumar V., and Ramasamy R. Spectrochim. Acta Part A 62 (2005) 570