Electronic Charge Density and Electrostatic Potential of Pterin, 7,8-Dihydropterin and 5,6,7,8-Tetrahydropterin - an Ab initio Quantum Chemical Study

Abstract

Ab initio quantum chemical computations at the Hartree-Fock 6-31g** level of theory were performed on pterin, 7,8-dihydropterin and 5,6,7,8 -tetrahydropterin. The resulting electronic charge density functions and the electrostatic potential functions of the molecules are visualized by graphical software. The results demonstrate the profound changes in electronic properties among these structurally closely related compounds. Our contribution may serve as a basis for deeper insight into the molecular characteristics, also of other chemically or biologically important pterin derivatives of different oxidation state.

Keywords

• ab initio
• quantum chemistry
• visualization