Journal
CHINESE JOURNAL OF PHYSICS
Volume 66, Issue -, Pages 461-473Publisher
ELSEVIER
DOI: 10.1016/j.cjph.2020.05.015
Keywords
Electronic structure; Chemical reactivity; Optoelectronic properties; Optical limiting applications
Categories
Funding
- Council of Scientific and Industrial Research (CSIR), India [21(0582)/03/EMR-II]
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In this work, we have studied the electronic structure, optoelectronics, linear and nonlinear optical properties of dibromodinitrofluorescein isomers in the gas phase and some solvents media using RHF and B3LYP levels of theory with a cc-pVDZ basis set. Our results suggest that solvent media have an effect on certain properties while some are unaffected. We have also determined the energy band gap and some other parameters like ionization potential, electron affinity, and molar refractivity. Finally, we have calculated the reactivity descriptors through some parameters including chemical hardness (eta), chemical potential(mu), electrophilicity index(omega), softness (theta), electronegativity (EN), Fermi energy (E-F), Electro accepting power (omega(+)), electron-donating power (omega(-)) and net electrophilicity Delta omega(+/-), the reflectivity (R), optical frequency omega(op), Max of Electron charge (Delta E-MAX), Energy change (Delta E) and total Energy minimum(Delta E-MIN) of the compounds. Due to the large , beta, gamma, E, P, chi, epsilon, n, and D of these molecules, we think that these molecules have potential applications in the field of optoelectronics, such as optical communication, optical computing, optical switching, and dynamic image processing.
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