Ab initio study of opto electric properties of the molecules pyrimethamine and sulfadoxine
The optical and electrical properties of the molecules pyrimethamine and sulfadoxine in gas phase and in different mediums (water and ethanol) were calculated using density-functional theory at the B3LYP level and the Restricted Hartree–Fock (RHF) level by employing 6-311++G∗∗ basis set. The dipole...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2015-10-01
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| Series: | Journal of King Saud University: Science |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1018364715000282 |