Thermodynamics, Solvents effects and 1H ,13C NMR Shielding :Theoretical studies of Adamantane
Subject Areas : Journal of Physical & Theoretical Chemistry
Z. Bayat
1
(-)
M. Monajjemi
2
(-)
Keywords: Adamantane, chemical shift, Ab initio, DFT, Free energy solvation,
Abstract :
Some of the Adamantane properties were calculated in this study. Chemical shift, free energy ofsolvation, free energy of cavity formation, Henry's law constant, and other properties ofAdamantane in dry phase, three solvents and three temperatures have been calculated with Abinitio method base on density functional theory (DFT) at B3lyp/6-31g, B31yp/6-31g*, B3lyp/6-31+g* and B3lyp/6-31++g** levels with magnetic properties of the gauge —including atomicorbital method. Three solvents were used in this study are polar and non-polar solvents withdifferent dielectric constants. The results show that the chemical shifts of 13C and 1H atB3lyp/6-31g* is closer to the experimental values. Free energy of solvation of Adamantane innon-polar solvents such as n-heptane is more negative than the polar solvents like water.