Calculations of molecular properties of 2-(2'-hydroxyphenyl)benzoxazole by semi-empirical tight-binding methods
DOI:
https://doi.org/10.15421/332208Keywords:
excited state intramolecular proton transfer, modeling, molecular vibrations, semi-empirical methods, density functional tight-binding theoryAbstract
The semi-empirical tight-binding methods GFN1-xTB and GFN2-xTB are applied to calculations of structure, energy and normal vibrations of the molecule of 2-(2'-hydroxyphenyl)benzoxazole undergoing excited state intramolecular proton transfer. The results are compared with ones obtained by the density-functional tight-binding methods with hydrogen interaction corrections and density functional theory. The GFN2-xTB method is found to provide good correspondence to the results obtained by more accurate but much slower density functional theory method for geometrical parameters of hydrogen bond, relative energy of molecular conformations and potential energy surface.
