Interaction of EDNA With Proton-A DFT Treatment
A composite of EDNA, with proton in vacuum have been considered within the constraints of density functional theory at the levels of B3LYP/6-31++G(d,p) (restricted and unrestricted) and ωB97X-D/6-311+G(d,p). The results of structure optimization indicated that unexpectedly hydrogen molecule producti...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
PURKH
2018-12-01
|
| Series: | To Chemistry Journal |
| Subjects: | |
| Online Access: | https://purkh.com/index.php/tochem/article/view/206 |