Natural bond orbital analysis and vibrational spectroscopic studies of 2-furoic acid using density functional theory
IR@NISCAIR: CSIR-NISCAIR, New Delhi - ONLINE PERIODICALS REPOSITORY (NOPR)
View Archive Info| Field | Value | |
| Title |
Natural bond orbital analysis and vibrational spectroscopic studies of 2-furoic acid using density functional theory
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| Creator |
Magdaline, J Daisy
Chithambarathanu, T |
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| Subject |
Natural bond orbital
Vibrational spectroscopy Density functional theory |
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| Description |
7-13
<span style="font-size:10.0pt;font-family: " times="" new="" roman","serif";mso-fareast-font-family:"times="" roman";mso-bidi-font-family:="" mangal;mso-ansi-language:en-us;mso-fareast-language:en-us;mso-bidi-language:="" hi"="" lang="EN-US">The molecular structure and vibrational spectra of 2-furoic acid have been calculated with the help of B3LYP density functional theory (DFT) using 6-31++G<sup>*</sup> as basis set. The solid phase FTIR and FT-Raman spectra of 2-furoic acid have been recorded in the range 4000-400 and 3500-50 cm<sup><span style="font-size:10.0pt;font-family:Symbol;mso-ascii-font-family:" times="" new="" roman";="" mso-fareast-font-family:"times="" roman";mso-hansi-font-family:"times="" mso-bidi-font-family:mangal;mso-ansi-language:en-us;mso-fareast-language:en-us;="" mso-bidi-language:hi;mso-char-type:symbol;mso-symbol-font-family:symbol"="" lang="EN-US">-<span style="font-size:10.0pt;font-family:" times="" new="" roman","serif";="" mso-fareast-font-family:"times="" roman";mso-bidi-font-family:mangal;="" mso-ansi-language:en-us;mso-fareast-language:en-us;mso-bidi-language:hi"="" lang="EN-US">1</span></span></sup><sub><span style="font-size:10.0pt;font-family:" times="" new="" roman","serif";="" mso-fareast-font-family:"times="" roman";mso-bidi-font-family:mangal;="" mso-ansi-language:en-us;mso-fareast-language:en-us;mso-bidi-language:hi"="" lang="EN-US">, </span></sub><span style="font-size:10.0pt;font-family:" times="" new="" roman","serif";="" mso-fareast-font-family:"times="" roman";mso-bidi-font-family:mangal;="" mso-ansi-language:en-us;mso-fareast-language:en-us;mso-bidi-language:hi"="" lang="EN-US">respectively. On the basis of B3LYP<b style="mso-bidi-font-weight:normal"> </b>calculations, the normal coordinate analysis have been performed to assign the vibrational fundamental frequencies according to potential energy distribution. The over estimation of the calculated wave numbers has been corrected by the aid of scaled quantum mechanical force field methodology. The computational frequencies are found to be in good agreement with the observed results. The stability of the molecule was analyzed using NBO analysis.</span></span> |
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| Date |
2012-01-02T05:08:50Z
2012-01-02T05:08:50Z 2012-01 |
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| Type |
Article
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| Identifier |
0975-1041 (Online); 0019-5596 (Print)
http://hdl.handle.net/123456789/13294 |
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| Language |
en_US
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| Rights |
<img src='http://nopr.niscair.res.in/image/cc-license-sml.png'> <a href='http://creativecommons.org/licenses/by-nc-nd/2.5/in' target='_blank'>CC Attribution-Noncommercial-No Derivative Works 2.5 India</a>
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| Publisher |
NISCAIR-CSIR, India
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| Source |
IJPAP Vol.50(01) [January 2012]
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