FTIR spectroscopic studies and DFT calculations on the toluene-propionitrile binary system

FTIR spectroscopic studies has been carried out on pure toluene (TOL), propionitrile (PN) and their equimolar binary solution at room temperature. DFT calculations (using B3LYP functional with the Grimme's dispersion correction D3 and omega B97XD with the D2 version of Grimme's dispersion) have also been carried out on PN dimers and various TOL-BN heteroassociated networks that are supposed to exist in neat PN and binary solution, respectively, on the basis of the shifts suffered by the fundamental absorptions of TOL and PN upon mixing with each other. Formation of (methyl)C-H center dot center dot center dot N C and (methylene)C - H center dot center dot center dot N C hydrogen bonded dimers in neat PN has been identified. The dominant interaction forces that stabilize the 1:2 (TOL: PN) complex formed in the binary solution are (TOL methyl)C-H center dot center dot center dot N C and (TOL ring)C-H center dot center dot center dot N C intermolecular H-bonds. (C) 2018 Elsevier B.V. All rights reserved.