Time Dependent- Density Functional Theory calculations on frequency-dependent photophysical properties of 2, 3-diphenylcyclopropenone
Time Dependent Density Functional Theory (TD-DFT/B3LYP/6-31G*) calculations have been performed on the optimized structure of 2, 3-diphenylcyclopropenone (DPCP) in the UV region of the spectra; giving energies, oscillator strength, dipole moment, µ and polarizability, α in solvents of different pol...
Main Authors: | , |
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Format: | Article |
Language: | English |
Published: |
Fountain University Osogbo
2017-06-01
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Series: | Fountain Journal of Natural and Applied Sciences (FUJNAS) |
Online Access: | https://fountainjournals.com/index.php/FUJNAS/article/view/108 |