An investigation on structural, vibrational and nonlinear optical behavior of 4b,9b-dihydroxy-7,8-dihydro-4bH-Indeno[1,2-b] Benzofuran-9,10(6H,9bH)-dione: A DFT study

Abstract

A detailed theoretical quantum chemical study on 4b,9b-dihydroxy-7,8-dihydro-4bH-indeno[1,2b] benzofuran-9,10(6H,9bH)-dione (Dihydroxy-Dihydro-Indeno-Benzofuran-Dione) has been discussed. The structure of the title molecule has been optimized and the structural parameters have been calculated by DFT/B3LYP method with 6-311++G(d,p) basis set. The fundamental vibrational wavenumbers as well as their intensities were calculated and excellent agreement between observed and calculated wavenumbers has been achieved and was interpreted in terms of potential energy distribution analysis. The electronic properties such as HOMO and LUMO energies and associated frontier energy band gap were calculated. Thermodynamical parameters along with the nonlinear optical (NLO) behavior of the title molecule are also discussed. The lower value of frontier orbital energy gap and a higher value of dipole moment suggest that the title compound is highly reactive. The NLO behavior of the title compound has been achieved by dipole moment, polarizability and first static hyperpolarizability. The large value of hyperpolarizability β total , indicates that the title molecule may serve as a good NLO material. The theoretical results were found to be in coherence with the measured experimental data.

The synthesis and spectroscopic characterization of (+)-demethoxyaspidospermine: Density functional theory calculations of the structural, electronic, and non-linear optic and spectroscopic properties

“…Recently, the C=O vibration 35 was recorded by FTIR spectroscopy at 1725 and 1654 cm −1 and simulated by the B3LYP/6-311++G(d, p) level in the range 1789-1654 cm −1 . 35,36 Here, the C=O stretching signal occurred at 1672 cm −1 and simulated for the most stable conformer at 1623 (B3LYP), 1653 (M06-2X), and 1672 cm −1 (HF).…”

Synthesis and Nonlinear Studies on Selected Organic Compounds in Nanostructured Thin Films

“…Recent literature shows some classes of organic compounds suitable for applications for molecular switches that possess certain characteristics, such as high molecular hyperpolarizability coefficients (β), special geometry, and in most cases small HOMO-LUMO energy gaps [25][26][27]. In the following sections, we will refer to the recent synthesis of several classes of organic compounds possessing the abovementioned characteristics.…”