COMPUTATIONAL STUDY OF HYDROGEN BONDED COMPLEX OF ETHANOL AND WATER USING VARIOUS FUNCTIONALS ON THE BASIS OF DENSITY FUNCTIONAL THEORY
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Amrit Campus
Abstract
Computational study of hydrogen bonded complex of ethanol and water using various
functionals on the basis of density functional theory has been carried out using 6-
311++G(d,p), 6-311++G(2d,2p), and aug-cc-pVTZ basis sets. We have calculated
binding energy, zero point vibrational energy, distance of the bond formed in the
complex, bond angle after complex formation, frequency shift, electron density, and
laplacian of electron density for the ethanol and water complex. The binding energy
of the complex was found to be in the range of -4.258 kcal/mole to -6.232 kcal/mole
. We have calculated the zero-point vibrational energy of the complex and found to
be in the range of 1.54 kcal/mole to 1.85 kcal/mole . We have found the distance of
bond formation in the complex in the range of 1.907 ˚A to 2.103 ˚A, the bond angle in
the range of 172.73◦
to 178.80◦
, and frequency shift in the range of -151.76 cm−1
to
-85.99 cm−1
. The electron density(ρ) and laplacian of electron density(∇2ρ) at bond
critical points for the C2H5OH...H2O complexes are analyzed in DFT, and different
levels of approximation by using AIM All software.