Molecular structure and vibrational spectra of 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
IR@NISCAIR: CSIR-NISCAIR, New Delhi - ONLINE PERIODICALS REPOSITORY (NOPR)
View Archive Info| Field | Value | |
| Title |
Molecular structure and vibrational spectra of 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
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| Creator |
Sawant, A B
Gill, C H Nirwan, R S |
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| Subject |
<i style="mso-bidi-font-style:normal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family: "Times New Roman";mso-bidi-font-family:Mangal;mso-ansi-language:EN-US; mso-fareast-language:EN-US;mso-bidi-language:HI;mso-bidi-font-weight:bold">Ab-initio</span></i>
MP2 Density functional theory Pyrazoline FT-IR HOMO LUMO |
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| Description |
38-44
The compound 2-[5-(4-chlorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]phenol has been synthesized from chalcone. The molecular structure and vibrational spectra of the titled compound have been investigated by <i style="mso-bidi-font-style: normal">ab-initio </i>(RHF and MP2) and Density Functional Theory (DFT) methods using different basis sets. Computed values have been analyzed and their characterization was made with the help of Gauss View visualization program utilizing the data obtained from the Gaussian 03 calculation. The difference between the observed and scaled frequencies was small. The HOMO to LUMO transition implies an electron density transfer. |
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| Date |
2012-01-02T05:11:42Z
2012-01-02T05:11:42Z 2012-01 |
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| Type |
Article
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| Identifier |
0975-1041 (Online); 0019-5596 (Print)
http://hdl.handle.net/123456789/13298 |
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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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