An experimental and theoretical study of molecular structure and vibrational spectra of 3- and 4-pyridineboronic acid molecules by density functional theory calculations
| Autor: | T. R. Sertbakan, Mustafa Kurt, M. Özduran |
|---|---|
| Přispěvatelé: | Kırşehir Ahi Evran Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü |
| Rok vydání: | 2008 |
| Předmět: |
IR and Raman spectra
B3LYP pyridineboronic acid Spectrophotometry Infrared Pyridines Infrared Molecular Conformation Analytical chemistry Spectrum Analysis Raman DFT Vibration Molecular physics Analytical Chemistry Phase (matter) Wavenumber Molecule Instrumentation Spectroscopy Basis (linear algebra) Chemistry Boronic Acids Atomic and Molecular Physics and Optics Models Chemical Harmonic Thermodynamics Density functional theory Vibrational spectra |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 70:664-673 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2007.08.019 |
| Popis: | WOS: 000257573000029 PubMed ID: 17933583 The experimental and theoretical vibrational spectra of 3- and 4-pyridineboronic acids (abbreviated as p3 and p4) were studied. The Fourier transform Raman and Fourier transform infrared spectra of p3 and p4 molecules were recorded in the solid phase. The structural and spectroscopic analysis of the p3 and p4 acids were made by using density functional harmonic calculations. Both p3 and p4 only one form was most stable using B3LYP level with the 6-31G(d), 6-31G(d,p), 6-311G(d), 6-311G(d,p) and 6-311++G(d,p) basis sets. Selected experimental bands were assigned based on the scaled theoretical wavenumbers. Finally, geometric parameters, infrared and Raman bands and intensities were compared with experimental data of the molecules. (C) 2007 Elsevier B.V. All rights reserved. |
| Databáze: | OpenAIRE |
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