Volume : VII, Issue : VII, July - 2017

WHY MORPHINE IS A MOLECULE CHEMICALLY POWERFUL.THEIR COMPARISON WITH COCAINE

Silvia Antonia Brand N

Abstract :

 The three free base, cationic and hydrochloride structures of morphine alkaloid in gas and aqueous solution phases were theoretically studied by using the B3LYP/6–31G* method and the polarized continuum (PCM) and solvation models in order to analyze their atomic charges, molecular electrostatic potential, bond orders, frontier orbitals and their topological and viational properties. The experimental available FT–IR and FT–Raman spectra for the free base and the hydrochloride species were employed together with the corresponding normal internal coordinates to perform the complete viational assignments of those three species of morphine by using the scaled quantum mechanical force field (SQMFF) procedure. The high stabilities observed of morphine in relation to cocaine are supported by the natural bond orbital (NBO) and atoms in molecules (AIM) studies. The frontier orbitals studies evidence that the cationic species of morphine is the most reactive in gas phase while the hydrochloride species in aqueous solution. The force fields for the free base, cationic and hydrochloride structures of morphine were computed and the complete viational assignments for their expected 114, 117 and 120 viation normal modes, respectively were here reported for first time together to their force constants. The presence of O––O interactions in cocaine generates high instability in their species justifying their lower stabilities than the corresponding to morphine. Probably, the lower reactivities observed for the free base and hydrochloride morphine species than the cocaine ones could be explained perhaps because cocaine present the higher electrophilic and nucleophilic indexes.  

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Article: Download PDF   DOI : 10.36106/ijar  

Cite This Article:

Silvia Antonia Brandán, WHY MORPHINE IS A MOLECULE CHEMICALLY POWERFUL.THEIR COMPARISON WITH COCAINE, INDIAN JOURNAL OF APPLIED RESEARCH : Volume‾7 | Issue‾7 | July‾2017

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