A thermodynamic and density functional theory study of intermolecular interactions between 2-methylaniline and some alkyl acrylates

ABSTRACT

The densities (ρ) and speeds of sound (u) are reported for binary mixtures of 2-methylaniline with methyl acrylate (MA), ethyl acrylate (EA) and butyl acrylate (BA), over the entire composition range from 303.15 K to 318.15 K and at atmospheric pressure 0.1 MPa. The excess functions (V^E and κ_s^E) are calculated from the densities and speeds of sound at experimental temperatures. Excess functions are correlated by the Redlich – Kister equation. Quantum mechanical approach was used to study the intermolecular hydrogen bond interactions in self and cross-associated complexes of 2-methylaniline and alkyl acrylate with the aid of DFT in the gas phase.

KEYWORDS:

• 2-methylaniline
• alkyl acrylate
• DFT
• NBO
• interaction energy

Acknowledgements

The author is thankful to Dr. K. Chandrasekhar Reddy, SSBN College, Anantapur, for providing Gaussian-09 facility and C-DAC, PUNE, India for providing the computational work.

Disclosure statement

No potential conflict of interest was reported by the author.