Molecular structure, HOMO–LUMO, and NLO studies of some quinoxaline 1,4-dioxide derivatives: Computational (HF and DFT) analysis
The theoretical investigation results of quinoxaline-1, 4-dioxide (I), and some of its derivatives (II-VII) were reported in this paper. Quantum chemical calculations were performed on seven molecules at ab initio/RHF/6–311++G (d, p) and DFT/B3LYP/6–311++G (d, p) levels of theory. Calculated optimiz...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-01-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715624001334 |