Spectroscopic analysis of sulphur dioxide adsorbed C<sub>2</sub>H<sub>4</sub>Ti complex: A first principles study
IR@NISCAIR: CSIR-NISCAIR, New Delhi - ONLINE PERIODICALS REPOSITORY (NOPR)
View Archive Info| Field | Value | |
| Title |
Spectroscopic analysis of sulphur dioxide adsorbed C<sub>2</sub>H<sub>4</sub>Ti complex: A first principles study
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| Creator |
Ingale, Nilesh
Chaudhari, Ajay |
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| Subject |
Organometallic complex
Vibrational spectrum SO<sub>2</sub> adsorption |
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| Description |
331-334
Vibrational spectroscopic analysis has been carried out to study the effect of SO<sub>2</sub> gas molecule adsorption on geometrical and electronic properties of C<sub>2</sub>H<sub>4</sub>Ti complex at MP2 6-311++G** level of theory. Different vibrational modes of C<sub>2</sub>H<sub>4</sub>Ti complex have been studied before and after adsorption of SO<sub>2</sub> molecule. Two different possible configurations of SO<sub>2</sub> adsorption on C<sub>2</sub>H<sub>4</sub>Ti complex have been considered to know the minimum energy structure. Significant changes in vibrational frequencies of C<sub>2</sub>H<sub>4</sub>Ti complex have been observed after SO<sub>2</sub> molecule adsorption. Additional vibrational frequency observed in vibrational spectrum of C<sub>2</sub>H<sub>4</sub>Ti-SO<sub>2</sub> complex shows strong interaction between SO<sub>2</sub> molecule and the C<sub>2</sub>H<sub>4</sub>Ti complex. There are no imaginary vibrational frequencies observed in the vibrational spectrum of C<sub>2</sub>H<sub>4</sub>Ti-SO<sub>2</sub> complex which confirms the stability of a complex. |
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| Date |
2018-04-16T09:21:11Z
2018-04-16T09:21:11Z 2018-04 |
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| Type |
Article
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| Identifier |
0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscair.res.in/handle/123456789/44196 |
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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(04) [April 2018]
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