Premium
Revisiting the Intriguing Electronic Features of the BeOBeC Carbyne and Some Isomers: A Quantum‐Chemical Assessment
Author(s) -
Li Jilai,
Geng Caiyun,
Weiske Thomas,
Zhou Mingfei,
Li Jun,
Schwarz Helmut
Publication year - 2020
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.202007990
Subject(s) - quantum chemical , rhombus , beryllium , molecule , carbyne , potential energy surface , ground state , chemistry , quantum , chemical physics , potential energy , quantum chemistry , molecular physics , atomic physics , materials science , physics , quantum mechanics , carbene , geometry , organic chemistry , catalysis , mathematics , supramolecular chemistry
Extensive high‐level quantum‐chemical calculations reveal that the rod‐shaped molecule BeOBeC, which was recently generated in matrix experiments, exists in two nearly isoenergetic states, the 5 Σ quintet ( 5 6 ) and the 3 Σ triplet ( 3 6 ). Their IR features are hardly distinguishable at finite temperature. The major difference concerns the mode of spin coupling between the terminal beryllium and carbon atoms. Further, the ground‐state potential‐energy surface of the [2Be,C,O] system at 4 K is presented and differences between the photochemical and thermal behaviors are highlighted. Finally, a previously not considered, so far unknown C 2 v ‐symmetric rhombus‐like four‐membered ring 3 [Be(O)(C)Be] ( 3 5 ) is predicted to represent the global minimum on the potential‐energy surface.