Theoretical study of the syn and anti thiophene-2-aldehyde conformers using density functional theory and normal coordinate analysis

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 65, Issue 3-4, 2006, Pages 935-945

  Fleming, Guillermo Diaz ^a   Koch, Rainer ^b   Campos Vallete, M M ^c  

^a UNIVERSIDAD DE PLAYA ANCHA   (Chile)

^b UNIVERSITY OF OLDENBURG   (Germany)

^c UNIVERSITY OF CHILE   (Chile)

Author keywords

Conformers; DFT; Normal coordinate analysis; Thiophene 2 aldehyde

Indexed keywords

CONFORMERS; NORMAL COORDINATE ANALYSIS; THIOPHENE-2-ALDEHYDE;

ALDEHYDES; COMPUTATION THEORY; ISOMERS; PROBABILITY DENSITY FUNCTION; VIBRATION CONTROL;

CONFORMATIONS;

ALDEHYDE; THIOPHENE 2 CARBOXALDEHYDE; THIOPHENE DERIVATIVE; THIOPHENE-2-CARBOXALDEHYDE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; MATHEMATICAL COMPUTING; RAMAN SPECTROMETRY; STEREOISOMERISM;

ALDEHYDES; MATHEMATICAL COMPUTING; MODELS, CHEMICAL; MOLECULAR CONFORMATION; SPECTRUM ANALYSIS, RAMAN; STEREOISOMERISM; THIOPHENES;

EID: 33749475820     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2006.01.038     Document Type: Article

References (30)

1. Davison E. Chem. Rev. 100 (2000) 351
2. Pulay. In: Lawley K.P. (Ed). Ab initio Methods in Quantum Chemistry (1987), Wiley, New York 241
3. Braathen O., Kveseth K., Nielsen C.J., and Hagen K. J. Mol. Struct. 145 (1986) 45
4. Hehre W.J. A Guide to Molecular Mechanics and Quantum Chemical Calculations (2003), Wavefunction, Inc., Irvine, CA
5. Baerends E.J., and Gritsenko O.V. J. Phys. Chem. A 101 (1997) 5383
6. Koch W., and Holthausen M.C. A Chemist's Guide to Density Functional Theory. 2nd ed. (2001), Wiley/VCH, Weinheim
7. Collado L., Tunon E., Silla F.J., and Ramírez. J. Phys. Chem. A 104 (2000) 2120
8. Ceccarelli M., Lutz M., and Marchi M. J. Am. Chem. Soc. 122 (2000) 3532
9. Zanoun A., Lagant P., and Vergoten G. J. Mol. Struct. 510 (1999) 85
10. Han W.G., Jalkanen K.J., Elstner M., and Suhai S. J. Phys. Chem. B 102 (1998) 2587
11. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian '03, Revision B.05 (2003), Gaussian, Inc., Pittsburgh, PA
12. Slater J.C. Quantum Theory of Molecules and Solids vol. 4 (1974), McGraw-Hill, New York
13. Vosko S.L., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
14. Becke A.D. Phys. Rev. A 38 (1988) 3098
15. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
16. Becke A.D. J. Chem. Phys. 98 (1993) 5648
17. Perdew J.P. In: Ziesche P., and Eschrig H. (Eds). Electronic Structure of Solids (1991), Akademie Verlag, Berlin
18. Francl M.M., Pietro W.J., Hehre W.J., Binkley J.S., Gordon M.S., deFrees D.J., and Pople J.A. J. Chem. Phys. 77 (1982) 3654
19. Foresman J.B., and Frisch A.E. Exploring Chemistry with Electronic Structure Methods. 2nd ed. (1994), Gaussian, Inc., Pittsburgh, PA
20. Clark T., Chandrasekhar J., Spitznagel G.W., and Schleyer P.v. J. Comp. Chem. 4 (1983) 294
21. Frisch M.J., Pople J.A., and Binkley J.S. J. Chem. Phys. 80 (1984) 3265
22. Scott A.P., and Radom L. J. Phys. Chem. 100 (1996) 16502
23. Collier W.B. QCPE Bull. 13 (1993) 19
24. Wilson B., Decius J.C., and Cross P.C. Molecular Vibrations (1955), McGraw-Hill, New York
25. Scherer J.R., and Overend J. Spectrochim. Acta A 17 (1961) 719
26. Neto N., Scrocco M., and Califano S. Spectrochim. Acta A 22 (1966) 1981
27. Pethrick R.A., and Wyn-Jones E. J. Chem. Soc. A (1969) 713
28. Mönning F., Dreizler H., and Rudolph H.D. Z. Natforsch. A20 (1965) 1323
29. Mizushima S. Structure of Molecules and Internal Rotation (1954), Academic, New York
30. Watanabe I.M., Mizuchima M., and Masiko Y. Sci. Pap. Inst. Phys. Chem. Res. Jpn. 40 (1943) 425