Structural and electronic properties of (9-((2-hydroxyethoxy)‎-methyl)‎-guanine

الملخص EN

The structural and electronic properties of (9-((2-hydroxyethoxy)-methyl)-guanine (acyclovir) have been investigated theoretically by performing ab initio molecular orbital calculation.

The geometry of the molecule has been optimized by ab initio restricted Hartree – Fock with including full MP2 correlation correction, and the electronic properties of the molecule have been calculated by density functional theory in its ground state.