Ab initio Hartree-Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 70, Issue 3, 2008, Pages 524-531

  Ucun, Fatih ^a   Güçlü, Vesile ^a   Saǧlam, Adnan ^a  

^a SULEYMAN DEMIREL UNIVERSITY   (Turkey)

Author keywords

DFT; HF; Hydroxy nitropyridines; IR spectra; R spectra; Vibrations

Indexed keywords

CONFORMATIONS; CURVE FITTING; MOLECULAR PHYSICS; MOLECULAR STRUCTURE; MOLECULES; PHOTORESISTS; PROBABILITY DENSITY FUNCTION; SET THEORY; SURFACE STRUCTURE; TELEMETERING SYSTEMS;

AB INITIO; BASIS SETS; BOND ANGLES; DENSITY-FUNCTIONAL (DF); ELSEVIER (CO); ENERGY CURVES; HARTREE FOCK (HF); NITROPYRIDINE; SINGLE BONDS; SPECTRA (CO); VIBRATIONAL ASSIGNMENTS; VIBRATIONAL FREQUENCIES;

DENSITY FUNCTIONAL THEORY;

2 HYDROXY 3 NITROPYRIDINE; 2-HYDROXY-3-NITROPYRIDINE; 3 HYDROXY 2 NITROPYRIDINE; 3-HYDROXY-2-NITROPYRIDINE; PYRIDINE DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; INFRARED SPECTROPHOTOMETRY; THERMODYNAMICS; VIBRATION;

MODELS, CHEMICAL; MOLECULAR CONFORMATION; PYRIDINES; SPECTROPHOTOMETRY, INFRARED; THERMODYNAMICS; VIBRATION;

EID: 44649173021     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2007.07.047     Document Type: Article

References (8)

1. Krishnakumar V., and Muthmatesan S. Spectrochim. Acta A 65 (2006) 818
2. Sigma-Aldrich, Electronic Web Page (www.sigmaaldrich.com), Sigma-Aldrich Coop. New York 2006.
3. Frish A., Nielsen A.B., and Holder A.J. Gauss View User Manual (2001), Gaussian Inc., Pittsburgh
4. 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 C. 02 (2003), Gaussian Inc., Pittsburgh
5. Young D.C. Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems (Electronic) (2001), John Wiley & Sons Inc., New York
6. Wilson E.B., Decius J.C., and Cross P.C. Molecular Vibrations (1980), Dover Pub. Inc., New York
7. Sundaraganesan N., Meganathan C., Anand B., Joshua B.D., and Lapouge C. Spectrochim. Acta A 67 (2007) 830
8. Oszust J., Talik Z., Pietraszko A., Marchewka M.K., and Baran J. J. Mol. Struct. 415 (1997) 53