Structural and Vibrational Investigation of Benzil-(1,2-Diphenylethane-1,2-Dione): Experimental and Theoretical Studies

Abstract

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.

Spectroscopic, Biological, and Topological Insights on Lemonol as a Potential Anticancer Agent

“…The computed other parameters are given in Table . The value of first-order hyperpolarizability was found to be 46.74 e.s.u., which is 12.534 times greater than the value of urea, making it an excellent choice for future research on nonlinear optics. − …”

Nanoarhitectonics of Inorganic–Organic Silica–Benzil Composites: Synthesis, Nanocrystal Morphology and Micro-Raman Analysis

“…Since there are no imaginary frequencies in the calculated spectrum, one may state that the benzil vibrational spectrum reveals a dynamic stability at point . We do not intend to analyze the entire vibrational spectrum of benzil crystal in detail since this is beyond the main purpose of our research and, to a large extent, this was undertaken in [ 35 , 36 ]. We focus on the low-frequency part of the phonon spectrum which contains the modes responsible for structural phase transitions, which were the subject of discussions of the formerly published papers [ 27 , 37 , 38 , 39 ].…”

“…The calculated e 11 and e 14 values are about two times smaller than the corresponding values of quartz crystals. The numerical calculation of vibrational frequencies of an isolated benzil molecule was formerly published in a few papers [35,36]. However, in these cases, only 72 vibrational modes of an isolated molecule were taken into account (26 atoms × 3 = 78-three acoustic and three rotational modes).…”