An experimental and TD-DFT theoretical study on the photophysical properties of Methylene Violet Bernthsen

Degree of Response to Homeopathic Potencies Correlates with Dipole Moment Size in Molecular Detectors: Implications for Understanding the Fundamental Nature of Serially Diluted and Succussed Solutions

“…MV is conformationally inflexible ( Fig. 2 ) and this may be a factor along with its high dipole moment (≥18D 7 ) in conferring a high degree of response to potencies. Fluorescence studies have confirmed that potency promotes MV aggregation (fluorescence spectra show a decrease in fluorescence intensity in the presence of potency).…”

“…Fluorescence studies have confirmed that potency promotes MV aggregation (fluorescence spectra show a decrease in fluorescence intensity in the presence of potency). 7 8 …”

Unraveling the effect of solvents on the excited state dynamics of C540A by experimental and theoretical study

“…33–35 Through vibrational frequencies calculation and analysis, all vibrational frequencies have no imaginary frequency, so as to ensure that all optimized geometric configurations are in the local minima. Based on the optimized structures, we investigate electrostatic potential analysis, 36–38 frontier molecular orbital, hydrogen bond binding energy, vertical excitation energy, fluorescence emission energy, and corresponding oscillator strength. The popular Becke's three-parameter hybrid exchange functional with Lee–Yang–Parr gradient-corrected correlation (B3LYP) in conjunction with the triple-ζ valence quality with one set of polarisation functions (TZVP) basis set are used throughout all the calculations.…”

Impact of benzannulation on ESIPT in 2-(2′-hydroxyphenyl)-oxazoles: a unified perspective in terms of excited-state aromaticity and intramolecular charge transfer

“…Computational modeling of the vertical S 0 / S 1 transition using time-dependent density functional theory (TDDFT) for HPO, HBO and HNO at B3LYP/6-31+G(d) level in acetonitrile predicted energies of 4.02 eV (308 nm), 3.77 eV (329 nm) and 3.41 eV (363 nm), respectively. Despite the fact that vertical energies are used in most of the benchmarks to compare with the experimental l max and, in addition, some authors recommend their use, 19,20 it should be noted that these values are vibrationless difference between S 0 and S 1 . 21 This implies an extra approximation that could introduce an additional error added to the errors inherent to the functional and the solvent model.…”