Quantum chemical study of anti-gout molecule allopurinol and its dimer by using the first principle
Abstract This study investigates the electronic properties, vibrational modes, time-dependent excitation characteristics such as TDDFT (Time-dependent density functional theory) in both gas and DMSO (Dimethyl sulfoxide) solvents, charge distribution via NBO (Natural bond orbitals) analysis, and cert...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
Springer
2025-07-01
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| Series: | Discover Applied Sciences |
| Subjects: | |
| Online Access: | https://doi.org/10.1007/s42452-025-07177-w |
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