Density functional theory and phytochemical study of 8-hydroxyisodiospyrin

[Display omitted] •Theoretical and phytochemical study of 8-hydroxyisodiospyrin.•Spectroscopic and electronic structure simulations.•Non-covalent interaction of gases with HDO.•Inter-molecular study via DFT calculations. Comprehensive theoretical and experimental studies of a natural product, 8-hydr...

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Published in:Journal of molecular structure 2015-09, Vol.1095, p.69-78
Main Authors: Ullah, Zakir, Ata-ur-Rahman, Fazl-i-Sattar, Rauf, Abdur, Yaseen, Muhammad, Hassan, Waseem, Tariq, Muhammad, Ayub, Khurshid, Tahir, Asif Ali, Ullah, Habib
Format: Article
Language:English
Subjects:
B3LYP-gCP-D3/6-31G
BSSE
DFT
HOMO–LUMO gap
Hydroxyisodiospyrin
UV–vis
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Summary:[Display omitted] •Theoretical and phytochemical study of 8-hydroxyisodiospyrin.•Spectroscopic and electronic structure simulations.•Non-covalent interaction of gases with HDO.•Inter-molecular study via DFT calculations. Comprehensive theoretical and experimental studies of a natural product, 8-hydroxyisodiospyrin (HDO) have been carried out. Based on the correlation of experimental and theoretical data, an appropriate computational model was developed for obtaining the electronic, spectroscopic, and thermodynamic parameters of HDO. First of all, the exact structure of HDO is confirmed from the nice correlation of theory and experiment, prior to determination of its electroactive nature. Hybrid density functional theory (DFT) is employed for all theoretical simulations. The experimental and predicted IR and UV–vis spectra [B3LYP/6-31+G(d,p) level of theory] have excellent correlation. Inter-molecular non-covalent interaction of HDO with different gases such as NH3, CO2, CO, H2O is investigated through geometrical counterpoise (gCP) i.e., B3LYP-gCP-D3/6-31G∗ method. Furthermore, the inter-molecular interaction is also supported by geometrical parameters, electronic properties, thermodynamic parameters and charge analysis. All these characterizations have corroborated each other and confirmed the electroactive nature (non-covalent interaction ability) of HDO for the studied gases. Electronic properties such as Ionization Potential (IP), Electron Affinities (EA), electrostatic potential (ESP), density of states (DOS), HOMO, LUMO, and band gap of HDO have been estimated for the first time theoretically.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2015.04.027