NDLI: Rotational isomers, density functional theory, vibrational spectroscopic studies, thermodynamic functions, NBO and HOMO-LUMO analyses of 2,6-Bis(chloromethyl)pyridine.

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Rotational isomers, density functional theory, vibrational spectroscopic studies, thermodynamic functions, NBO and HOMO-LUMO analyses of 2,6-Bis(chloromethyl)pyridine.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Balachandran, V. Lalitha, S. Rajeswari, S.
Description	Country affiliation: India Author Affiliation: Balachandran V ( P.G. & Research Department of Physics, A A Government Arts College, Musiri 621 211, India. brsbala@rediffmail.com)
Abstract	The FT-IR and FT-Raman spectra of 2,6-Bis(chloromethyl)pyridine (BCMP) have been recorded in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The total energy calculations of BCMP were tried for the possible rotational isomers. The molecular structure, geometry optimization, vibrational frequencies were obtained by the HF and density functional theory (DFT/B3LYP) method with 6-311+G(d,p) basis set for the most stable rotational isomer 'R3'. The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecule. The stability of the molecule was analyzed using NBO analysis. The thermodynamic functions (heat capacity, entropy, vibrational partition function and Gibbs energy) were obtained for the range of temperature 100 K-700 K.
ISSN	13861425
Volume Number	97
e-ISSN	18733557
Journal	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Language	English
Publisher	Elsevier
Publisher Date	2012-11-01
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Models, Molecular Pyridines Chemistry Quantum Theory Spectrum Analysis, Raman Vibration Isomerism Kinetics Molecular Conformation Rotation Spectroscopy, Fourier Transform Infrared Thermodynamics Journal Article Discipline Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation

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