Potential energy (PE) curves for the intramolecular proton transfer in the ground (GSIPT) and excited (ESIPT) states of 1-hydroxy-2naphthaldehyde (1H2NA) and 2-hydroxy-3-naphthaldehyde (2H3NA) were studied using DFT/B3LYP(6-31G) and TD-DFT/ B3LYP(6-31G) level of theory, respectively. Our calculations suggest the non-viability of ground state intramolecular proton transfer for both the compounds...

Density functional theory based calculations have been carried out to systematically investigate the structural and optoelectronic properties of pyridine-furan, pyridine-pyrrole and pyridine-thiophene oligomers. Comparison of results obtained at B3LYP/6-31G(d) and B3LYP-D3/6-31G(d) levels of theories reveals that the inclusion of dispersion correction with the B3LYP functional has a major impac...

emissions from fossil fuel combustion pose a serious threat to public health and =pose the need for animproved monitoring of polycyclic aromatic hydrocarbons (pars), a major class of persistent organicpollutants. for this purpose the present study reports an investigation of the electronic structure of pyrene byuse of different chemical models we also made a comparison between different chemica...

The potential of various organic species to catalyze epoxidation of ethene by hydrogen peroxide is explored with B3LYP/6-31G* DFT calculations.

Static excited-state polarisabilities and hyperpolarisabilities of three Ru(II) ammine complexes are computed at the density functional theory (DFT) and several correlated ab initio levels. Most accurate modelling of the low energy electronic absorption spectrum is obtained with the hybrid functionals B3LYP, B3P86 or M06 for the complex [Ru(II)(NH3)5(MeQ(+))](3+) (MeQ(+)=N-methyl-4,4'-bipyridin...