Yu Harabuchi

TL;DR: This study investigated the ability of QCaRA to suggest various synthetic paths to the target without relying on previous data or the knowledge and experience of chemists and found the most promising path chosen by an organic chemist among the predicted paths led to the discovery of a synthesis method for a difluoroglycine derivative.

TL;DR: A multireference second-order perturbation theory is applied to calculate equilibrium structures and vibrational frequencies of trans-azobenzene in the ground and nπ* excited states, as well as the reaction pathways for rotation and inversion mechanism in the nπ*.

TL;DR: It is found that the reaction path from the Franck-Condon structure of cis-dmSB is oriented toward the 4,4-dihydrophenanthrene (DHP) side from the beginning, which is in contrast to the case of SB where the pathway isoriented toward the twist side in the initial stage.

TL;DR: In trans-1,3-butadiene, the ultrafast relaxation from the doubly excited state 2(1)Ag and the corresponding recovery of the ground state 1( 1)Ag were observed simultaneously for the first time by time-resolved photoelectron spectroscopy (TRPES) using 29.5 eV high harmonic pulses.

TL;DR: The changes in the photoelectron spectra suggest that the ring of CHD opens to form a 1,3,5-hexatriene (HT) after 500 fs, which is similar to the ring deformation to a conical intersection between the 21A and 11A potential energy surfaces before the ring-opening reaction.