*3.2. Computational Details*

Quantum-mechanical calculations using the B3LYP functional [37,38] with the 6- 311++G(2d,2p) [39,40] basis set were performed with the GAUSSIAN 16 program [41]. The non-adiabatic approach was used to calculate Δ*E* = *f*(d( Θ)) dependence. Structural parameters were optimized for each fixed angle, changing gradually by 10◦. The potential energy distribution (PED) of the normal modes for each obtained equilibrium geometry was calculated using the internal coordinates by the GAR2PED program [42].
