Microhydration effect on structural, energetic and light scattering properties of first branched interstellar molecule ( i-PrCN)

TL;DR

This study investigates how microhydration influences the structure, energy, and light scattering properties of interstellar isopropyl cyanide, revealing hydrogen bonding effects relevant to astrochemistry and bio-chemistry.

Contribution

It provides a comparative analysis of three quantum chemical models on microhydrated i-PrCN and highlights the impact of water molecules on its physical properties.

Findings

Hydrogen bonding significantly alters dipole moments and polarizabilities.

Water molecules increase Rayleigh scattering intensities.

Raman scattering activities are enhanced upon complexation.

Abstract

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.