Exploring non-covalent interactions: A computational study of methyl acetate in chloroform and hexafluoroisopropanol

Abstract

In this investigation, we are comparing the interactions mainly the hydrogen bond interaction between two complexes MA-CF and MA-HFIP on theoretical grounds. For this the stable conformers of MA, CF and HFIP and their respective complexes MA-CF and MA-HFIP are optimised using M06-2X/cc-pVDZ level of method. Using the optimised structures, the binding energy of the complexes are calculated. To study the qualitative interaction, reduced density gradient method and QTAIM approach are used. Charge analysis is carried out using Mulliken study to examine the contribution of each atom towards the complex molecule. The charge localization and orbital analysis were done using FMO, DOS and NBO analysis. The energy decomposition of two complexes is carried out using DLPNO-CCSD(T) level. The dynamics for MA-CF and MA-HFIP are studied using ab initio molecular dynamics (AIMD). Our findings reveal that the interactions mainly hydrogen bond interaction are more significant for MA-HFIP than MA-CF. The main contribution for hydrogen bonds are from the O-atom of MA molecule towards the two solvents. QTAIM study also support that energy of hydrogen bond (EHB) is greater for MA-HFIP. Thus, the non-covalent interactions in MA-CF and MA-HFIP complexes are studied.

Keywords

• DFT
• Non-covalent interactions
• AIMD
• Solvation
• QTAIM