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- W4384694462 abstract "Abstract 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 7 molecules at ab initio /RHF/6-311 + + G (d, p) and DFT/B3LYP/6-311 + + G (d, p) levels of theory. Calculated optimized molecular structures, dipole moments, polarizabilities, and first order hyperpolarizabilities for all molecules were dedicated. Also, the frontier molecular orbitals (FMOs), E HOMO (the highest occupied molecular orbital energy), E LUMO (the lowest unoccupied molecular orbital energy), HOMO-LUMO energy gap (ΔE), and quantum chemical parameters such as chemical potential (P i ), absolute electronegativity (χ), chemical hardness (η), global softness (S), and global electrophilicity (ω) are investigated. 1 HNMR spectrum for quinoxaline-1, 4-dioxide ( I ) was calculated and compared with experimental data. The results of two theoretical methods have been analyzed using the Excel program in the linear regression method." @default.
- W4384694462 created "2023-07-20" @default.
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- W4384694462 date "2023-07-18" @default.
- W4384694462 modified "2023-09-23" @default.
- W4384694462 title "Molecular structure, HOMO–LUMO, and First Order Hyperpolarizability studies of some quinoxaline 1,4-dioxide derivatives: hybrid computational (HF and DFT) analysis" @default.
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- W4384694462 doi "https://doi.org/10.21203/rs.3.rs-3161220/v1" @default.
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