DFT Study of Alkyl-Substituted Morphine Molecules

In this paper, (5α,6α)-4,4-didehydro- 8,5-epoxy-14-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 -1114.1184 to -434.3451 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 849434×1111 Hz, -111491184 kJ mol-1 and 1911254, respectively.

کلیدواژه ها:

DFT ، Hartree-Fock ، Morphine ، HOMO-LUMO