Revisiting the Intriguing Electronic Features of the BeOBeC Carbyne and Some Isomers: A Quantum-Chemical Assessment |
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| Authors: | Prof Dr Jilai Li Dr Caiyun Geng Dr Thomas Weiske Prof Dr Mingfei Zhou Prof Dr Jun Li Prof Dr Helmut Schwarz |
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| Institution: | 1. Institute of Theoretical Chemistry, Jilin University, 130023 Changchun, China;2. Institut für Chemie, Technische Universität Berlin, 10623 Berlin, Germany;3. Department of Chemistry, Collaborative Innovation Center of Chemistry for Energy Materials Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials, Fudan University, 200433 Shanghai, China;4. Department of Chemistry & Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Tsinghua University, 100084 Beijing, China |
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| 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 (5 6 ) and the 3Σ 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 C2v-symmetric rhombus-like four-membered ring 3Be(O)(C)Be] (3 5 ) is predicted to represent the global minimum on the potential-energy surface. |
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| Keywords: | carbyne radicals electronic configuration quantum-chemical calculations spin states |
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