Synthesis, DFT computational insights on structural, optical, photoelectrical characterizations and spectroscopic parameters of the novel (2 E )-3-(4-methoxy-5-oxo-5 H -furo[3, 2- g ]chromen-6-yl)acrylonitrile(MOFCA)
Magdy A. Ibrahim; abdel halim, shimaa;
Abstract
Reaction of 6-formylvisnagin ( 1 ) with cyanoacetic acid in dry pyridine afforded the novel (2 E )-3-(4- methoxy-5-oxo-5 H -furo[3,2-g]chromen-6-yl)acrylonitrile ( 2, MOFCA ). The chemical structure of the pre- pared compound was determined by the elemental analysis and spectral data. The individual emulation characteristics of compound ( 2, MOFCA ), were accomplished by DFT, and TD-DFT/B3LYP, at 6-311 ++ G (d, p). The computational results detect the most stable structure of MOFCA , depending on the positions of the methoxy (O-CH 3 ) group, within change in dihedral angle. FT-IR spectroscopy was applied for the vibrational spectral analysis. Using frontier molecular orbital (FMO) analysis, various spectroscopic and quantum chemical parameters are discussed. The absorption energies, oscillator strength, and electronic transitions of compound ( 2, MOFCA ), have been derived at TD-DFT/CAM-B3LYP/6-311 ++ G (d,p) compu- tations utilizing a PCM and measured in different polar and non-polar solvents experimentally in UV-Vis spectra. The output of the computation shows accurate agreement between theoretical spectra and prac- tical spectra for the title compound. NLO analysis was computed at the identical plane of theory which are, α; α, and first-order β, the hyper-Rayleigh scattering ( βHRS ) and the depolarization ratio (DR), were shown promising optical properties. The plots of natural bonding orbital (NBO), thermochemical parame- ters and the molecular electrostatic potential surfaces (MEPS) have been computed. All the computations in the gas phase have been completed.
Other data
Title | Synthesis, DFT computational insights on structural, optical, photoelectrical characterizations and spectroscopic parameters of the novel (2 E )-3-(4-methoxy-5-oxo-5 H -furo[3, 2- g ]chromen-6-yl)acrylonitrile(MOFCA) | Authors | Magdy A. Ibrahim ; abdel halim, shimaa | Keywords | NBO ANALYSIS;ALPHA;Optoelectronic application;UV-Vis spectra;FT-IR spectrum;ELECTRONIC-ABSORPTION-SPECTRA;DFT/TD-DFT;6-Formylvisnagin;AB-INITIO HF;FT-IR;MOLECULAR-STRUCTURE;BENZOFURAN;DERIVATIVES;FUROCHROMONE;RAMAN | Issue Date | Sep-2021 | Publisher | Elsiever | Journal | Journal of Molecular Structure | Volume | 1223 | Start page | 129316 | ISSN | 0022-2860 | DOI | 10.1016/j.molstruc.2020.129316 | Scopus ID | 2-s2.0-85091783539 | Web of science ID | WOS:000587468000099 |
Attached Files
File | Description | Size | Format | |
---|---|---|---|---|
paper 1-1.pdf | 4.51 MB | Unknown | View/Open |
Similar Items from Core Recommender Database
Items in Ain Shams Scholar are protected by copyright, with all rights reserved, unless otherwise indicated.