Abstract
In 2021 Olaru, Mebs, and Beckmann reported the synthesis of remarkable cationic carbene analogues and . This work followed the same group's synthesis of and . To better understand these important systems, and have been studied with high level ab initio quantum mechanical methods. Geometries were optimised with the CCSDT(Q) method with the cc-pwCVTZ-PP basis set using small core pseudopotentials. Fundamental vibrational frequencies were computed to provide theoretical predictions for future synthetic studies. Relative energies with respect to + ( = , ) were determined at the CCSDT/CBS level of theory via the Focal Point Analysis method, and anharmonic zero-point vibrational energy and higher order contributions were also computed. For , we obtained R = 1.697 Å and with reaction enthalpy of . For , the analogous results were R = 1.774 Å, , and for .
Disclosure statement
No potential conflict of interest was reported by the author(s).
Correction Statement
This article was originally published with errors, which have now been corrected in the online version. Please see Correction (http://dx.doi.org/10.1080/00268976.2023.2278347)