Spectroscopic (FT-IR and FT-Raman) and quantum chemical study on monomer and dimer of benznidazole from DFT and molecular docking approaches
This work presents the quantum chemical calculations of the monomer and dimer of benznidazole using density functional theory (DFT) at the B3LYP/6−311++G(d,2p) level of theory. A one-dimensional potential energy surface scan was carried out across flexible bonds to find the minimum energy structure....
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-02-01
|
| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844025004840 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|