; AJC-14489 Density (ρ), viscosity (η) and ultrasonic velocity (U) have been measured for a binary mixture composed of methyl formate and methanol at 303, 308 and 313 K. The adiabatic compressibility (β), acoustic impedance (Z), free length (Lf), free volume (Vf), internal pressure (πi), viscous relaxation time (τ) and Gibbs free energy (∆G) have been calculated from the experimental data. The excess values of these parameters (β E , Z E , Lf E , Vf E , πi E , τ E and ∆G E) have also been calculated by using the determined data and interpreted in terms of molecular interactions. The deviations in the sign and values of these excess parameters from the ideal mixing reveal that intermolecular interactions obtaining in the liquid mixture.
Density (ρ), viscosity (η), and ultrasonic velocity (U) have been measured for binary mixtures of ethyl formate with methanol, ethanol, and 1 propanol at 303 K. From the experimental data, adiabatic com pressibility (β), acoustic impedance (Z), viscous relaxation time (τ), free length (L f ), free volume (V f ), inter nal pressure (π i ), and Gibbs free energy (ΔG) have been deduced. It is shown that strength of intermolecular interactions between ethyl formate with selected 1 alcohols were in the order of methanol < ethanol < 1 pro panol.
Single crystals of benzil commonly known as 1,2-diphenylethane-1,2-dione are grown by the slow evaporation method at room temperature. Gaussian 09 program is applied for theoretical calculations with B3LYP/6-311++G(d,p) basis set. The structure is optimized, and the energy, structural parameters, vibrational frequencies, IR, and Raman intensities are determined. Complete natural bonding orbital (NBO) analysis is carried out to analyze the intramolecular electronic interactions and their stabilization energies. From the second-order perturbation theory analysis of the benzil molecule, it is observed that there exists a hyperconjugative intramolecular stabilization energy between 17.45 and 22.76 KJmol-1. HOMO-LUMO analysis has been performed to identify the charges transferred within the molecule. The energy gap is calculated to be 2.919 eV and thus establishes the soft nature of the molecule. The molecular electrostatic potential (MEP) of the grown crystal was analyzed using the B3LYP method with 6-311++G(d,p) basis set. First-order hyperpolarizability calculations reveal the nonlinear optical microscopic behavior of the benzil molecule with nonzero values. The total value of the first-order hyperpolarizability (
β
tot
) is of the order of
41.5246
×
10
−
31
esu
, which is found to be 11.135 times that of urea. Hence, benzil can be referred to as a good material for nonlinear optical applications.
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