Theoretical Investigation of Solvent Effects on The Structural Changes of I - Pentadeeanoyl - 2 - Docosahexaenoyl - Sn - Glycerol -3 -Phosphoeholin

Document Type : Research Paper




Theoretically predictionq of the solvent effects of I - pentadecanoyl - 2 -docosahexaennyl - Sn - glycerol
3 - phosphocholin have been studied using 'Jamey-lock quantiun chemical approximation and STD - 30
basis 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 relative
energies 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 energy
values and then has been found to be the most stable conformer. In this aspect the gaph of relative energy
values versus dielectric. constants (c) as well as Ln (I /c) of employed solvents has been plotted and the
observed 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 and
compared with the gas phase. We would like to note that the dipole moment variations revealed that the
values or the computed dipole moment seems to he solvent - dependent because this property is closely
related to the en viromnental effects the greatest dipole moment brings more stability which is under
influence of solvation