DFT Study of the Reaction Mechanism of N-(Carbomylcarbamothioyl) Benzamide Felix Odame
The reaction mechanism for the formation of N-(carbomylcarbamothioyl)benzamide has been successfully computed with the B3LYP/6-31g(d) functional and basis set and compared with 1H NMR monitoring of the progress of the reaction with time. The reaction is proposed to proceed through two transition sta...
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| Format: | Article |
| Language: | English |
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Slovenian Chemical Society
2018-06-01
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| Series: | Acta Chimica Slovenica |
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| Online Access: | https://journals.matheo.si/index.php/ACSi/article/view/4001 |
| _version_ | 1819174960306847744 |
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| author | Felix Odame |
| author_facet | Felix Odame |
| author_sort | Felix Odame |
| collection | DOAJ |
| description | The reaction mechanism for the formation of N-(carbomylcarbamothioyl)benzamide has been successfully computed with the B3LYP/6-31g(d) functional and basis set and compared with 1H NMR monitoring of the progress of the reaction with time. The reaction is proposed to proceed through two transition states: Ts1 (the rate-determining step) with highly unstable species (with a requisite orientation for the reaction to proceed), and Ts2 with a lower energy leading to the product. Computation of the reaction pathway was also carried out using the B3PW91/6-31G(d), M06/6-31G(d) and Wb97XD/6- 31G(d) functionals and basis set. These results do not present a clear reaction pathway compared to that given by the B3LYP/6-31G(d). |
| first_indexed | 2024-12-22T20:47:16Z |
| format | Article |
| id | doaj.art-8b4a962c676f4ffb8cc0e6d8a6905a0f |
| institution | Directory Open Access Journal |
| issn | 1318-0207 1580-3155 |
| language | English |
| last_indexed | 2024-12-22T20:47:16Z |
| publishDate | 2018-06-01 |
| publisher | Slovenian Chemical Society |
| record_format | Article |
| series | Acta Chimica Slovenica |
| spelling | doaj.art-8b4a962c676f4ffb8cc0e6d8a6905a0f2022-12-21T18:13:10ZengSlovenian Chemical SocietyActa Chimica Slovenica1318-02071580-31552018-06-0165232833210.17344/acsi.2017.4001588DFT Study of the Reaction Mechanism of N-(Carbomylcarbamothioyl) Benzamide Felix OdameFelix Odame0Nelson Mandela Metropolitan UniversityThe reaction mechanism for the formation of N-(carbomylcarbamothioyl)benzamide has been successfully computed with the B3LYP/6-31g(d) functional and basis set and compared with 1H NMR monitoring of the progress of the reaction with time. The reaction is proposed to proceed through two transition states: Ts1 (the rate-determining step) with highly unstable species (with a requisite orientation for the reaction to proceed), and Ts2 with a lower energy leading to the product. Computation of the reaction pathway was also carried out using the B3PW91/6-31G(d), M06/6-31G(d) and Wb97XD/6- 31G(d) functionals and basis set. These results do not present a clear reaction pathway compared to that given by the B3LYP/6-31G(d).https://journals.matheo.si/index.php/ACSi/article/view/4001Transition stateimaginary frequencyurea, reaction mechanismbenzoyl isothiocyanate |
| spellingShingle | Felix Odame DFT Study of the Reaction Mechanism of N-(Carbomylcarbamothioyl) Benzamide Felix Odame Acta Chimica Slovenica Transition state imaginary frequency urea, reaction mechanism benzoyl isothiocyanate |
| title | DFT Study of the Reaction Mechanism of N-(Carbomylcarbamothioyl) Benzamide Felix Odame |
| title_full | DFT Study of the Reaction Mechanism of N-(Carbomylcarbamothioyl) Benzamide Felix Odame |
| title_fullStr | DFT Study of the Reaction Mechanism of N-(Carbomylcarbamothioyl) Benzamide Felix Odame |
| title_full_unstemmed | DFT Study of the Reaction Mechanism of N-(Carbomylcarbamothioyl) Benzamide Felix Odame |
| title_short | DFT Study of the Reaction Mechanism of N-(Carbomylcarbamothioyl) Benzamide Felix Odame |
| title_sort | dft study of the reaction mechanism of n carbomylcarbamothioyl benzamide felix odame |
| topic | Transition state imaginary frequency urea, reaction mechanism benzoyl isothiocyanate |
| url | https://journals.matheo.si/index.php/ACSi/article/view/4001 |
| work_keys_str_mv | AT felixodame dftstudyofthereactionmechanismofncarbomylcarbamothioylbenzamidefelixodame |