  In this work, we have focused on microsolvation of isopropyl cyanide (i-PrCN)
as isopropyl cyanide has been recently detected in interstellar space and is of
great importance from the astrochemical and bio-chemical point of view for its
branching carbon chains. Such branches are needed for many molecules crucial to
life, such as the amino acids that build proteins. The phenomenon of the
formation of hydrogen bond affects structure, energetic and electric properties
of microhydrated isopropyl cyanide and this has been explored by using three
different quantum chemical models. It is observed that the structural
parameters calculated by the three models display similarities, however model
dependence is evident from equilibrium electronic energies of the clusters.
Presence of water molecule has a significant effect on the values of dipole
moments and polarizabilities. Rayleigh intensities which are calculated using
mean polarizibility and polarizibility anisotropy are increased much due to the
formation of hydrogen bonding. For CN stretching vibration of isopropyl
cyanide, intensification of Raman scattering activities are observed upon
complexation.
