Estudio computacional de la energía de tensión de anillos de tres miembros

Laburpena

The present PhD Thesis significantly fills the existing gap in the systematic evaluation of benchmark RSE values for a wide range of three-membered rings, as well as a comprehensive analysis of the factors affecting them. The set of rings studied includes the most important three-membered families of parent (unsubstituted) saturated (CH2)2X and unsaturated (CH)2X heterocycles, where X is an element ("El") of the group 13-16 with its typical covalency completed with H-bonds (X = ElHn, n = 1, 2, 1 and 0 for El elements of groups 13, 14, 15 and 16, respectively). In the same way, the study is extended to rings with two or three identical heteroatoms, (CH2)X2 and X3, together with heavier tetreliranes (SiH2)X2 and (GeH2)X2 (Scheme 3). Due to the emerging interest of oxaphosphirane and its derivatives in the construction of new phosphorous polymeric materials by ROP, a more specific analysis of both the parent oxaphosphirane and differently P- and C-substituted or functionalised derivatives is carried out. On the other hand, the PES (Potential Energy Surface) of parent CHPnO (Pn, N, P) and other substituted derivatives is explored, having oxazirine and oxaphosphirene as central molecules through which the rest of isomers can be reached by cleavage of their three endocyclic bonds. The PES of the anionic COPnderivatives are also presented. Finally, the interesting question arises as to whether it is possible to quantitatively determine the contribution of each ring bond and/or atom to the total RSE, so that fast estimates can be made using an additive methodology.