Vibrationally resolved deep–red circularly polarised luminescence spectra of C70 derivative through Gaussian curvature analysis of ground and excited states

•The Ball Pivoting Algorithm (BPA) demonstrated to be a very useful mathematical tool to rebuild triangulated mesh from the xyz C70 cartesian coordinates, in this term BPA was essential to execute a shift of chemical paradigm: from the atomic point cloud to the molecular surface.•Discrete gaussian curvature operator was applied to every fullerene skeleton atom to measure the local curvature, providing a topological quantity to characterize the ground and the excited states.•The adiabatic hessian model coupled with the Franck-Condon Herzberg-Teller approximation computed at PW6B95D3/6-311G(d,p) level provided excellent results in emulating the band-shape and position of the experimental CPL spectrum.