Vibrational frequencies, structural confirmation stability and HOMO–LUMO analysis of nicotinic acid ethyl ester with experimental (FT-IR and FT-Raman) techniques and quantum mechanical calculations
- 1 June 2012
- journal article
- Published by Elsevier in Journal of Molecular Structure
- Vol. 1017, 1-13
- https://doi.org/10.1016/j.molstruc.2012.02.042
Abstract
No abstract availableKeywords
This publication has 31 references indexed in Scilit:
- NMR, UV, FT-IR, FT-Raman spectra and molecular structure (monomeric and dimeric structures) investigation of nicotinic acid N-oxide: A combined experimental and theoretical studySpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012
- Energetics and Structure of Nicotinic Acid (Niacin)The Journal of Physical Chemistry B, 2010
- Experimental vibrational spectra (Raman, infrared) and DFT calculations on monomeric and dimeric structures of 2‐ and 6‐bromonicotinic acidJournal of Raman Spectroscopy, 2009
- Density Functional Study and Normal-Mode Analysis of the Bindings and Vibrational Frequency Shifts of the Pyridine−M (M = Cu, Ag, Au, Cu+, Ag+, Au+, and Pt) ComplexesThe Journal of Physical Chemistry A, 2002
- Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force FieldsThe Journal of Physical Chemistry A, 1998
- Characterization and structure by NMR and FTIR spectroscopy, and molecular modeling of chromium(III) picolinate and nicotinate complexes utilized for nutritional supplementationJournal of Inorganic Biochemistry, 1997
- Vibrational study of nicotinic acid complexes with different central ionsJournal of Raman Spectroscopy, 1993
- Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridineJournal of the American Chemical Society, 1984
- Vibrational spectra of monosubstituted pyridinesSpectrochimica Acta, 1963
- The crystal structure of nicotinic acidActa Crystallographica, 1953