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Vahid Moeini
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Medicine & Pharmacology

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DFT Study of Alkyl-Substituted Morphine Molecules Vahid Moeini
Journal of Global Pharma Technology Volume 08 Issue 05
Publisher : Journal of Global Pharma Technology

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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.
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