title: Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases.
abstract: Density functional theory (DFT) and phytochemical study of a natural product, Diospyrin (DO) have been carried out. A suitable level of theory was developed, based on correlating the experimental and theoretical data. Hybrid DFT method at B3LYP/6-31G (d,p) level of theory is employed for obtaining the electronic, spectroscopic, inter-molecular interaction and thermodynamic properties of DO. The exact structure of DO is confirmed from the nice validation of the theory and experiment. Non-covalent interactions of DO with different atmospheric gases such as NH3, CO2, CO, and H2O were studied to find out its electroactive nature. The experimental and predicted geometrical parameters, IR and UV-vis spectra (B3LYP/6-31+G (d,p) level of theory) show excellent correlation. Inter-molecular non-bonding interaction of DO with atmospheric gases is investigated through geometrical parameters, electronic properties, charge analysis, and thermodynamic parameters. Electronic properties include, ionization potential (I.P.), electron affinities (E.A.), electrostatic potential (ESP), density of states (DOS), HOMO, LUMO, and band gap. All these characterizations have corroborated each other and confirmed the presence of non-covalent nature in DO with the mentioned gases.
authors: Institute of Chemical Sciences, University of Peshawar, 25120 Peshawar, Pakistan.
authors: Fazl-i-Sattar
authors: Institute of Chemical Sciences, University of Peshawar, 25120 Peshawar, Pakistan.
authors: Zakir
authors: Z
authors: Ullah
authors: Institute of Chemical Sciences, University of Peshawar, 25120 Peshawar, Pakistan.
authors: Ata-ur-Rahman
authors: Institute of Chemical Sciences, University of Peshawar, 25120 Peshawar, Pakistan.
authors: Abdur
authors: A
authors: Rauf
authors: National Centre of Excellence in Physical Chemistry, University of Peshawar, 25120 Peshawar, Pakistan.
authors: Muhammad
authors: M
authors: Tariq
authors: Environment and Sustainability Institute (ESI), University of Exeter, Penryn Campus, Penryn, Cornwall TR10 9FE, UK.
authors: Asif Ali
authors: AA
authors: Tahir
authors: Department of Chemistry, COMSATS Institute of Information Technology, University Road, Tobe Camp, 22060 Abbottabad, Pakistan; Department of Chemistry, College of Science, King Faisal University, Al-Hafouf 31982, Saudi Arabia.
authors: Khurshid
authors: K
authors: Ayub
authors: Institute of Chemical Sciences, University of Peshawar, 25120 Peshawar, Pakistan; Environment and Sustainability Institute (ESI), University of Exeter, Penryn Campus, Penryn, Cornwall TR10 9FE, UK. Electronic address: atasafi@upesh.edu.pk.
authors: Habib
authors: H
authors: Ullah
mesh_terms: D001272:Atmosphere; D003198:Computer Simulation; D004583:Electrons; D005740:Gases / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009285:Naphthoquinones / Q000737:chemistry*; D064209:Phytochemicals / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet; D055672:Static Electricity
chemical_list: D005740:Gases; D009285:Naphthoquinones; D064209:Phytochemicals; C043546:diospyrin
keywords: B3LYP/6-31G (d,p); BSSE; Density functional theory; Diospyrin; HOMO–LUMO gap; UV–vis