Computational study on molecular structure, vibrational and electronic properties of a novel Schiff base: Benzyl2-(4-(bis(2-chloroethyl)benzylidene) hydrazinecarbodithioate
The present study reports a novel Schiff base ‘Benzyl2-(4-(bis(2 chloroethyl)amino)benzylidene)hydrazinecarbodithioate’ and its characterization by infra red (IR), nuclear magnetic resonance (NMR), mass spectral methods with its density functional theory (DFT) quantum chemical studies. Tautomerism...
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| Format: | Article |
| Language: | English |
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Elsevier
2017-11-01
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| Series: | Kuwait Journal of Science |
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| Online Access: | https://journalskuwait.org/kjs/index.php/KJS/article/view/2472 |
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| author | Bhuvanendra Singh Rajeev Singh Bhoop Singh Dilip Kumar |
| author_facet | Bhuvanendra Singh Rajeev Singh Bhoop Singh Dilip Kumar |
| author_sort | Bhuvanendra Singh |
| collection | DOAJ |
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The present study reports a novel Schiff base ‘Benzyl2-(4-(bis(2 chloroethyl)amino)benzylidene)hydrazinecarbodithioate’ and its characterization by infra red (IR), nuclear magnetic resonance (NMR), mass spectral methods with its density functional theory (DFT) quantum chemical studies. Tautomerism in this molecule was investigated theoretically by semi-empirical methods. The molecular geometry was calculated by DFT methods using split-valence triple-zeta 6311-G(2d,2p) Pople style basis set. The vibrational frequencies were calculated by DFT method at the same basis set level. The molecular parameters such as highest occupied molecular orbital energy, lowest unoccupied molecular orbital energy, frontier molecular orbital energy gap and dipole moment were calculated by DFT methods using 6311-G(2d,2p) basis set. Molecular electrostatic surface potential and electron localization function plots were also presented. The reactive sites in the molecule studied theoretically with electronic structure in sight.
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| format | Article |
| id | doaj-art-406e3075bce042ca8a7daa5e7d19232b |
| institution | OA Journals |
| issn | 2307-4108 2307-4116 |
| language | English |
| publishDate | 2017-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Kuwait Journal of Science |
| spelling | doaj-art-406e3075bce042ca8a7daa5e7d19232b2025-08-20T02:03:38ZengElsevierKuwait Journal of Science2307-41082307-41162017-11-01444Computational study on molecular structure, vibrational and electronic properties of a novel Schiff base: Benzyl2-(4-(bis(2-chloroethyl)benzylidene) hydrazinecarbodithioateBhuvanendra Singh0Rajeev Singh1Bhoop Singh2Dilip Kumar3ITM University, GwaliorDepartment of Chemistry, Institute of Information Technology and Management,Gwalior, India.Institute of Information Technology and Management, GwaliorCenter of Research for Chemical Sciences, Post Graduate Department of Chemistry, SMS Govt. College, Gwalior The present study reports a novel Schiff base ‘Benzyl2-(4-(bis(2 chloroethyl)amino)benzylidene)hydrazinecarbodithioate’ and its characterization by infra red (IR), nuclear magnetic resonance (NMR), mass spectral methods with its density functional theory (DFT) quantum chemical studies. Tautomerism in this molecule was investigated theoretically by semi-empirical methods. The molecular geometry was calculated by DFT methods using split-valence triple-zeta 6311-G(2d,2p) Pople style basis set. The vibrational frequencies were calculated by DFT method at the same basis set level. The molecular parameters such as highest occupied molecular orbital energy, lowest unoccupied molecular orbital energy, frontier molecular orbital energy gap and dipole moment were calculated by DFT methods using 6311-G(2d,2p) basis set. Molecular electrostatic surface potential and electron localization function plots were also presented. The reactive sites in the molecule studied theoretically with electronic structure in sight. https://journalskuwait.org/kjs/index.php/KJS/article/view/2472DFTelectron localization functionHOMO-LUMOMESPquantum chemical calculations. |
| spellingShingle | Bhuvanendra Singh Rajeev Singh Bhoop Singh Dilip Kumar Computational study on molecular structure, vibrational and electronic properties of a novel Schiff base: Benzyl2-(4-(bis(2-chloroethyl)benzylidene) hydrazinecarbodithioate Kuwait Journal of Science DFT electron localization function HOMO-LUMO MESP quantum chemical calculations. |
| title | Computational study on molecular structure, vibrational and electronic properties of a novel Schiff base: Benzyl2-(4-(bis(2-chloroethyl)benzylidene) hydrazinecarbodithioate |
| title_full | Computational study on molecular structure, vibrational and electronic properties of a novel Schiff base: Benzyl2-(4-(bis(2-chloroethyl)benzylidene) hydrazinecarbodithioate |
| title_fullStr | Computational study on molecular structure, vibrational and electronic properties of a novel Schiff base: Benzyl2-(4-(bis(2-chloroethyl)benzylidene) hydrazinecarbodithioate |
| title_full_unstemmed | Computational study on molecular structure, vibrational and electronic properties of a novel Schiff base: Benzyl2-(4-(bis(2-chloroethyl)benzylidene) hydrazinecarbodithioate |
| title_short | Computational study on molecular structure, vibrational and electronic properties of a novel Schiff base: Benzyl2-(4-(bis(2-chloroethyl)benzylidene) hydrazinecarbodithioate |
| title_sort | computational study on molecular structure vibrational and electronic properties of a novel schiff base benzyl2 4 bis 2 chloroethyl benzylidene hydrazinecarbodithioate |
| topic | DFT electron localization function HOMO-LUMO MESP quantum chemical calculations. |
| url | https://journalskuwait.org/kjs/index.php/KJS/article/view/2472 |
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