Molecular orbital, spectroscopic, first order hyperpolarizability and NBO analysis of aryl-substituted 5-(benzylidine) thiazolidine-2,4-diones
IR@NISCAIR: CSIR-NISCAIR, New Delhi - ONLINE PERIODICALS REPOSITORY (NOPR)
View Archive Info| Field | Value | |
| Title |
Molecular orbital, spectroscopic, first order hyperpolarizability and NBO analysis of aryl-substituted 5-(benzylidine) thiazolidine-2,4-diones
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| Creator |
Fatma, Shaheen
Parveen, Huda Bishnoi, Abha Verma, Anil Kumar Srivastava, Krishna |
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| Subject |
Density functional theory (DFT)
Natural bond orbital (NBO) Non linear optical (NLO) Molecular electrostatic potential (MESP) Hyperpolarizability |
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| Description |
491-508
In this study, the structure of three 5-(4-subs/3, 4- di substituted benzylidene) thiazolidine-2,4-diones has been studied by using density functional theory (DFT) at 6-31G(d,p) level basis set. Detailed interpretations of the vibrational spectra of these compounds have been made on the basis of the calculated potential energy distribution (PED). The <sup>1</sup>H and <sup>13</sup>C NMR spectra have been recorded and the chemical shifts have been calculated using the gauge- independent atomic orbital method (GIAO). The values of frontier orbital energy gap (-3.64 eV) and dipole moment (4.7012 D) show that the compound 3b is less reactive and less polar, hence the most stable among the three molecules. The significantly higher value (131.96×10<sup>-30</sup> esu) of total hyperpolarizability for compound 3c indicates the better use of this molecule as NLO material. The calculated local reactivity descriptors for 3(a-c) indicate that C2 is the most reactive site for nucleophilic attack whereas the oxygen attached to this C is more prone to electrophilic attack. Hyperconjugative interactions have been studied with the help of natural bond orbital analysis. The electronic properties and thermodynamic properties have also been performed. |
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| Date |
2018-07-20T09:09:05Z
2018-07-20T09:09:05Z 2018-07 |
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| Type |
Article
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| Identifier |
0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscair.res.in/handle/123456789/44717 |
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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.56(07) [July 2018]
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