Molecular level interaction of solvents (water, benzene and DMSO) analysis of the 2-Bromo-6-nitrotoluene's reactive charge transfer, docking, and spectroscopic properties
The chemical structure of 2-Bromo-6-nitrotoluene was optimized using the B3LYP/6–311++G (d, p) basis set and density functional theory. Calculations were made on the molecules of the substance 2-Bromo-6-nitrotoluene's geometrical-parameters. A variety of DFT techniques, including border atomic...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-10-01
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| Series: | Journal of King Saud University: Science |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1018364723002513 |