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Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile

Article scientifique 2019 Anglais

Résumé

) is calculated using DFT B3LYP/6-311G(d, p) method. The calculated geometric parameters are in good agreement with the experimental data. The NBO calculations were performed to predict the natural atomic charges at the different atomic sites and study the different intramolecular charge transfer (ICT) interactions occurring in the studied system. The BD(2)C17-C19 → BD*(2)C14-C15, LP(2)O2 → BD*(1)N5-C9 and LP(1)N5 → BD*(2)C10-C11 ICT interactions causing stabilization of the system by 23.30, 30.63 and 52.48 kcal/mol, respectively. The two intense electronic transition bands observed experimentally at 249 nm and 296 nm are predicted using the TD-DFT calculations at 237.9 nm (f = 0.1618) and 276.4 nm (f = 0.3408), respectively. These electronic transitions are due to H-3 → L (94%) and H → L (95%) excitations, respectively.

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Mabkhot, Y., Al–Showiman, S., Barakat, A., Soliman, S., Kheder, N., Al‐Harbi, M., Asayari, A., Muhsinah, A., Ullah, A., Badshah, S. (2019). Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile. https://doi.org/10.1186/s13065-019-0542-6

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Yahia N. Mabkhot Salim S. Al–Showiman Assem Barakat Saied M. Soliman Nabila A. Kheder Mohammed M. Al‐Harbi Abdulrahman Asayari Abdullatif Bin Muhsinah Asad Ullah Syed Lal Badshah

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