IJCRRI Journ Cur Res ReInternational Journal of Current Research and ReviewI Journ Cur Res Re2231-21960975-5241Radiance Research Academy1149TechnologyQuantum Mechanical AB Initio Calculations on 1:1 Dimer Involving Hydrogen Bonds SathyanN.BaskarM.6062017) I9294This article is copyright of Popeye Publishing, 20092009This is an open-access article distributed under the terms of the Creative Commons Attribution (CC BY 4.0) Licence. You may share and adapt the material, but must give appropriate credit to the source, provide a link to the licence, and indicate if changes were made.

Conformational studies of Hydrogen Cyanide (HCN) with Hydrogen Chloride (HCl) molecule involving Hydrogen bonds of 1:1 dimer were studied using quantum Ab Initio calculations. The calculations were carried out at RHF/6-31G(d,p), MP2/6-31G(d,p) and DFT/6-31G(d,p)B3LYP5 using Firefly ver. 8.11. Cyanide complexes involving Nitrogen atom is found to be stable than involving Chlorine atoms when the hydrogen bonds are formed. In addition to the optimized geometrical calculations, frequency calculations were also done. Dipole moment, Hydrogen bond length and hydrogen bond energy or interaction energy were also reported.

Conformational study HCN ? HCl Ab-initio Hydrogen bonded dimer