Structural and electronic (Absorption and fluorescence) properties of a stable triplet diphenylcarbene: A DFT Study
[ X ]
Tarih
2022
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
A 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.
Açıklama
Anahtar Kelimeler
DFT/TD-DFT, HOMO–LUMO, π→π* Charge-Transfer, Natural Bonding Orbital, Triplet
Kaynak
Journal of Fluorescence
WoS Q Değeri
Q2
Scopus Q Değeri
Q3
Cilt
Sayı
Künye
Hassan, 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.
