DFT study of 1,3-dipolar cycloaddition reaction of 2-(4-azidophenyl) benzo[<em>d</em>]thiazole with acetylene derivatives
IR@NISCAIR: CSIR-NISCAIR, New Delhi - ONLINE PERIODICALS REPOSITORY (NOPR)
View Archive Info| Field | Value | |
| Title |
DFT study of 1,3-dipolar cycloaddition reaction of 2-(4-azidophenyl) benzo[<em>d</em>]thiazole with acetylene derivatives
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| Creator |
Taherpour, Avat (Arman)
Yari, Ako Ghasemhezaveh, Fatemeh |
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| Subject |
2-Arylbenzothiazoles
1,2,3-triazoles 1,3-dipolar cycloaddition Compotational chemistry DFT-B3LYP method |
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| Description |
858-869
In this study, the 1,3-dipolar cycloaddition reactions of azidophenyl derivatives fused to benzothiazole heterocyclic compound to −C≡C− bonds of dipolarophiles such as functionalized acetylene derivatives have been investigated and discussed. The energy levels of the reactants, transition states (TS), products, the free energies of reaction (<em>∆<sub>r</sub>G</em> and <em>∆G<sup>#</sup></em>), HOMO and LUMO orbital levels, the <em>ΔE<sub>HOMO-LUMO</sub></em>, rate constants by using Eyring's equation (<em>k</em> and <em>k′</em>) and structural data have been calculated by DFT-B3LYP/6-31G* method. |
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| Date |
2018-06-12T05:37:09Z
2018-06-12T05:37:09Z 2018-06 |
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| Type |
Article
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| Identifier |
0975-0983(Online); 0376-4699(Print)
http://nopr.niscair.res.in/handle/123456789/44552 |
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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 |
IJC-B Vol.57B(06) [June 2018]
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