Spectroscopic and theoretical study of the pH effect on the optical properties of the calcium–morin system

pH dependency of the structural and photophysical properties of the atypical 2′,3-dihydroxyflavone

“…Indeed, the addition of few explicit solvent molecules in addition to the PCM has shown to improve the accuracy in several cases, including for describing metalcomplexes, and has been extensively used in our group. [76][77][78][79] In this case, some attempts of adding explicit water or methanol molecules in the vicinity of O4, O3 and O2 0 had very little effect on the excitation and emission energies. Thus, an accurate description of 2 0 3HF-solvent specic interactions would require statistical considerations, with the computation of many conformations in order to be meaningful, far beyond the scope of this study.…”

New insights for titanium(iv) speciation in acidic media based on UV-visible and 31P NMR spectroscopies and molecular modeling

“…58 In the current state of the art, the computed excitation energies may thus be considered reasonably reliable as illustrated by our previous works using the same methodology. [59][60][61] The orbital transitions associated with the main predicted excitation energies were described by calculating natural transition orbitals (NTO). 62 The structures of the optimized geometries and the representation of the Natural Transition Orbitals (NTOs) were generated using Avogadro 63 soware and POV-Ray 64 as post-treatment (ray-tracer).…”

Experimental and Theoretical Study of Fluorescent Properties of Morin

“…The increase in the water amount of the M solution has led to a lower intensity in the FL peaks, without changing their spectral position. The FL emission of M aqueous solutions with a low M concentration having different values of pH was studied in reference [ 15 ]. To obtain the aqueous solutions of M, it was first dissolved in methanol.…”