Structural and electronic (Absorption and fluorescence) properties of a stable triplet diphenylcarbene: A DFT Study

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dc.contributor.authorHassan, Abrar
dc.contributor.authorMohyuddin, Ayesha
dc.contributor.authorNadeem, Sohail
dc.contributor.authorGüleryüz, Cihat
dc.contributor.authorHassan, Sadaf
dc.contributor.authorJaved, Mohsin
dc.contributor.authorMuhsan, Muhammad Salman
dc.date.accessioned2022-06-07T11:37:32Z
dc.date.available2022-06-07T11:37:32Z
dc.date.issued2022en_US
dc.departmentMeslek Yüksekokulları, Sağlık Hizmetleri Meslek Yüksekokulu, Optisyenlik Programıen_US
dc.description.abstractA triplet diphenylcarbene, bis[3-bromo-5-(trifuoromethyl)[1,1'-biphenyl]-4-yl]methylidene (B3B), with exceptional stability was discovered by chemists from Japan's Mie University. To investigate its diferent quantum chemical features, a theoretical analysis was predicated on Density Functional Theory (DFT) and Time Dependent-DFT (TD-DFT) based technique. According to the fndings, the singlet–triplet energy gap (ES-T), as well as HOMO–LUMO energy bandgap (EH-L), was found to be diminished when nucleophilicity (N) rose. We looked at the geometrical dimensions, molecular orbitals (MOs), electronic spectra, electrostatic potential, molecular surfaces, reactivity characteristics, and thermodynamics features of the title carbene (B3B). Its electronic spectra in diferent solvents were calculated using TD-DFT and Polarizable Continuum Model (PCM) framework. The estimated absorption maxima of B3B were seen between 327 and 340 nm, relying on the solvents, and were attributed to the S0→ S1 transition. Estimated fuorescence spectral peaks were found around 389 and 407 nm with the S1 and S0 transitions being identifed. Its fuorescence/absorption intensities revealed a blue shift change when the solvent polarity was increased. The least exciting state has been discovered to be the π→π* charge-transfer (CT) phase. According to the Natural Bonding Orbital (NBO) exploration, ICT ofers a signifcant role in chemical system destabilization. Furthermore, several hybrid features were used to determine the NLO (nonlinear optical) features (polarizability, frst-order hyperpolarizability, and dipole moment). The calculated values suggest that B3B is a promising candidate for further research into nonlinear optical properties.en_US
dc.identifier.citationHassan, A. U., Mohyuddin, A., Nadeem, S., Güleryüz, C., Hassan, S. U., Javed, M., & Muhsan, M. S. (2022). Structural and Electronic (Absorption and Fluorescence) Properties of a Stable Triplet Diphenylcarbene: A DFT Study. Journal of Fluorescence.en_US
dc.identifier.issn1053-0509
dc.identifier.scopus2-s2.0-85130295393
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://hdl.handle.net/20.500.12939/2469
dc.identifier.wosWOS:000798392200002
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorGüleryüz, Cihat
dc.language.isoen
dc.relation.ispartofJournal of Fluorescence
dc.relation.isversionof10.1007/s10895-022-02969-4en_US
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFT/TD-DFTen_US
dc.subjectHOMO–LUMOen_US
dc.subjectπ→π* Charge-Transferen_US
dc.subjectNatural Bonding Orbitalen_US
dc.subjectTripleten_US
dc.titleStructural and electronic (Absorption and fluorescence) properties of a stable triplet diphenylcarbene: A DFT Study
dc.typeArticle

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