Photocatalytic degradation of bromothymol blue with Ruthenium(II) bipyridyl complex in aqueous basic solution

Experimental and DFT Investigation on the Influence of Electron Donour/Acceptor on the Hydrogen Bonding Interactions of 1-(1,3-Benzothiazol-2-yl)-3-(R-benzoylthiourea)

“…Acetonitrile (e = 35.688) was considered for the geometry optimization with Tomasi's polarizable continuum model (PCM) (Cossi et al 2003;Miertuš et al 1981). It is known that calculations based on the hybrid function (B3LYP) tend to over-estimate the optical energies compared to experimentally obtained results (Fui et al 2016;MarkLee et al 2017).…”

Structural and Optical Properties Investigation on H-Bonded 1D Helical Self-Assembly of 1,1-Dibenzyl-3-(2-Bromobenzoyl)thiourea Molecules For Nonlinear Optical Application

“…Relatively, the calculated absorption bands are slightly red-shifted (bathochromic) with respect to the experimental absorption bands. It is known that calculations based on the hybrid function (B3LYP) tend to over-estimate the optical energies compared to experimental results (Fui et al 2016;mark-Lee et al 2017).…”

Synthesis, Structure and DFT Study of a Rhenium(I) Pyridylpyrazole Complex as a Potential Photocatalyst for CO2 Reduction

“…Nevertheless, the calculated spectrum with Gaussiantype distribution has demonstrated similar spectral shape and profile in terms of relative intensities for the three dominant bands. The TDDFT calculations based on B3LYP hybrid function are notable to over-estimate bandgap energies (Fui et al 2016). Figure 5 depicts the first six frontier molecular orbitals of [Re(PyPzH)(CO) 3 Cl].…”