The role of the natural transition orbital density in the S 0-S 1 and S 0-S 2 transitions of fulvene with next generation QTAIM

Abstract

We present, for thefirst time, the S0→S1(S01) and S0→S2(S02) natural transition orbital (NTO) densities forfulvene, using the 3-D next generation QTAIM that can visualize and quantify the rearrangement of the chargedensity that occurs in response to the applied torsion and as a consequence of the preferred direction of electrondensity accumulation. A symmetrization of the position of the bond critical point (BCP) of the torsional C2-C6BCPalong the containing bond-path was determined to be characteristic of the presence of a conical intersection(CI) for the S0→S1(S01) transition.