NORMAL COORDINATE ANALYSIS AND VIBRATIONAL ASSIGNMENTS FOR PYRIDINE AND ITS DEUTERATED DERIVATIVES
نویسنده:
, , , , ,سال
: 2016
چکیده: Pyridine and its derivative compounds have been extensively studied from the spectroscopic point of view, mainly due to its presence in many chemicals of high interest in a variety of biomedical and industrial fields. The vibrational spectra of pyridine and its derivatives have been considered by several groups [1-13] and many discrepancies have been reported.
The aim of the present work is a new normal coordinate analysis based on the B3LYP/6-311++G** calculation to shed light on the discrepancies between reported assignments. In addition, to make an unambiguous assignment, anharmonic vibrational frequencies were also calculated at the same level of theory.
The aim of the present work is a new normal coordinate analysis based on the B3LYP/6-311++G** calculation to shed light on the discrepancies between reported assignments. In addition, to make an unambiguous assignment, anharmonic vibrational frequencies were also calculated at the same level of theory.
کلیدواژه(گان): NORMAL COORDINATE ANALYSIS,VIBRATIONAL ASSIGNMENTS,PYRIDINE
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NORMAL COORDINATE ANALYSIS AND VIBRATIONAL ASSIGNMENTS FOR PYRIDINE AND ITS DEUTERATED DERIVATIVES
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| contributor author | بی بی امینه امیدوار | en |
| contributor author | محمد وکیلی | en |
| contributor author | سیدفرامرز طیاری | en |
| contributor author | be be amineh omidvar | fa |
| contributor author | Mohamad Vakili | fa |
| contributor author | Sayyed Faramarz Tayyari | fa |
| date accessioned | 2020-06-06T14:21:19Z | |
| date available | 2020-06-06T14:21:19Z | |
| date copyright | 3/5/2016 | |
| date issued | 2016 | |
| identifier uri | http://libsearch.um.ac.ir:80/fum/handle/fum/3393156 | |
| description abstract | Pyridine and its derivative compounds have been extensively studied from the spectroscopic point of view, mainly due to its presence in many chemicals of high interest in a variety of biomedical and industrial fields. The vibrational spectra of pyridine and its derivatives have been considered by several groups [1-13] and many discrepancies have been reported. The aim of the present work is a new normal coordinate analysis based on the B3LYP/6-311++G** calculation to shed light on the discrepancies between reported assignments. In addition, to make an unambiguous assignment, anharmonic vibrational frequencies were also calculated at the same level of theory. | en |
| language | English | |
| title | NORMAL COORDINATE ANALYSIS AND VIBRATIONAL ASSIGNMENTS FOR PYRIDINE AND ITS DEUTERATED DERIVATIVES | en |
| type | Conference Paper | |
| contenttype | External Fulltext | |
| subject keywords | NORMAL COORDINATE ANALYSIS | en |
| subject keywords | VIBRATIONAL ASSIGNMENTS | en |
| subject keywords | PYRIDINE | en |
| identifier link | https://profdoc.um.ac.ir/paper-abstract-1055458.html | |
| conference title | 18th Iranian Physical Chemistry Conference | en |
| conference location | کیش | fa |
| identifier articleid | 1055458 |