Theoretical Investigation of Solvent Effects on The Structural Changes of I - Pentadeeanoyl - 2 - Docosahexaenoyl - Sn - Glycerol -3 -Phosphoeholin
محورهای موضوعی : Journal of Physical & Theoretical ChemistryN. Khodayari 1 , B. Honarparvar 2 , M. Monajjemi 3 , K. Parivar 4
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کلید واژه: Penuche:amyl, Docesahczacnoyl, - Sn - glycerol, Phosphocholin, Solvent effect, SCR?, Dielectric constant, Energy values,
چکیده مقاله :
Theoretically predictionq of the solvent effects of I - pentadecanoyl - 2 -docosahexaennyl - Sn - glycerol3 - phosphocholin have been studied using 'Jamey-lock quantiun chemical approximation and STD - 30basis set within the Onsager Self-Consistent Reaction field (SCRS') model All optimized conformers of I -pentadecanoyl - 2 -docosahexaenoyI - Sn - glycerol 3 - phosphocholin as well as their total relativeenergies in terms of the most stable conformer in as phase and different solvent media such as water.ethanol. methanol and IMISO have been calculated. According to the obtained resulLz the I - pentadecanoyl- 2 - docosahexaeneyl - Sn - glycerol - 3 - phosphocholin configuration has the most neeative energyvalues and then has been found to be the most stable conformer. In this aspect the gaph of relative energyvalues versus dielectric. constants (c) as well as Ln (I /c) of employed solvents has been plotted and theobserved trend has been analyzed.For further investigation, the effect of solvent's polarity on the dipole moments of 1-pentadecanoyl - 2 -docosahexaenoyl - Sn - glycerol - 3 - phosphocholin in various solvent media have been reported andcompared with the gas phase. We would like to note that the dipole moment variations revealed that thevalues or the computed dipole moment seems to he solvent - dependent because this property is closelyrelated to the en viromnental effects the greatest dipole moment brings more stability which is underinfluence of solvation
