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Main Title: 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
Type: Article
Abstract: 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 5Σ quintet (56) and the 3Σ triplet (36). 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 C2v‐symmetric rhombus‐like four‐membered ring 3[Be(O)(C)Be] (35) is predicted to represent the global minimum on the potential‐energy surface.
Subject(s): carbyne radicals
electronic configuration
quantum-chemical calculations
spin states
Issue Date: 28-Jul-2020
Date Available: 16-Dec-2020
Language Code: en
DDC Class: 540 Chemie und zugeordnete Wissenschaften
Sponsor/Funder: TU Berlin, Open-Access-Mittel – 2020
DFG, 390540038, EXC 2008: Unifying Systems in Catalysis "UniSysCat"
Journal Title: Angewandte Chemie International Edition
Publisher: Wiley
Volume: 59
Issue: 39
Publisher DOI: 10.1002/anie.202007990
Page Start: 17261
Page End: 17265
EISSN: 1521-3773
ISSN: 1433-7851
TU Affiliation(s): Fak. 2 Mathematik und Naturwissenschaften » Inst. Chemie » FG Physikalisch-Organische Chemie
Appears in Collections:Technische Universität Berlin » Publications

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