Molecular geometry, conformational, vibrational spectroscopic, molecular orbital and Mulliken charge analysis of 2-acetoxybenzoic acid

Excited state dynamics of some nonsteroidal anti-inflammatory drugs: A surface-hopping investigation

“…Our computed semiempirical FOMO-CI vertical excitation energies for ASP in vacuum, reported in Table 2, match quite well the experimental results, especially if the shoulder at about 300 nm (4.13 eV) of the peak at 276 nm (4.49 eV) in the spectrum obtained by Govindasamy et al [15] in DMSO can be identified with the S 0 → S 1 transition. Other experimental absorption spectra of ASP recorded in various solvents [3,15,33] exhibit also maxima at 276 nm (4.49 eV) and 229 nm (5.41 eV). Although red-shifted, our AM1 vertical transitions are also in reasonable agreement with the B3LYP/6-311G** values reported in [16], the second absorption being the most sensitive to the level of theory employed in the calculations with a deviation amounting to ca.…”

“…The trajectories were propagated on the "spin-adiabatic" potential energy surfaces, obtained diagonalizing the electronic Hamiltonian (including the SO coupling) in the subspace spanned by the first few spin-defined electronic states (the "spin-diabatic" states, see Table 1) [23]. The integration of the electronic time dependent Schrödinger equation was performed with the widely used Local Diabatization (LD) scheme Absorption spectrum in DMSO [15], shoulder. b Absorption spectrum in various solvents [3,15,33].…”

“…The integration of the electronic time dependent Schrödinger equation was performed with the widely used Local Diabatization (LD) scheme Absorption spectrum in DMSO [15], shoulder. b Absorption spectrum in various solvents [3,15,33]. c Absorption spectrum in water [5].…”

“…The investigation of the photophysics of drugs or the photoreactive paths that might be activated upon photon absorption is crucial for identifying photoinitiated side effects, as well as in the design of novel and improved drugs. In the literature, there are a few experimental and computational studies on the photophysics of NSAIDs, most often based on steady state results [3,4,5,6,7,8,9,10,11,12,13,14], or on quantum chemical calculations on the energetics of their excited states, mainly at DFT/TD-DFT level of theory [2,15,16,17,18]. However, investigations of the excited state dynamics of these molecules are still lacking.…”

Two novel Co(ii) and Ni(ii) complexes of tebuconazole with enhanced antifungal activities

“…It is meaningful to study the regularity of the atomic charge populations of a molecule due to its close relation to active site in its electrophilic or nucleophilic reactions and the charge interaction between two molecules. 38 The negative charges are likely to interact with the positive part of the receptor. On the contrary, the positive charged parts will interact quite easily with the negatively charged part of the receptor.…”