DFT Study of Alkyl-Substituted Morphine Molecules

Abstract

In this paper, (5α,6α)-7,8-didehydro- 4,5-epoxy-17-methylmorphinan-3,6-diol (morphine) as well as alkyl-substituted morphines are studied using density functional theory (DFT) at B3LYP/6-311++g(2d,p) level. The calculated Hartree-Fock (H-F) energies ranged as -1018.0049 to -939.3950 kJ mol^-1. Among the three studied molecules, C₁₆H₁₆NO₃-CH₂CH₂CH₃ system represents the minimum vibrational frequency, H-F energy as well as the minimum highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gap with 49.939×10¹⁰ Hz, -1018.0049 kJ mol^-1 and 0.11257, respectively.

Keywords: DFT, Hartree-Fock, Morphine, HOMO-LUMO.