Stabilization of beryllium-containing planar pentacoordinate carbon species through attaching hydrogen atoms. Issue 64 (29th October 2018)

• Record Type: Journal Article
• Authors: Zhao, Xue-Feng; Bian, Jian-Hong; Huang, Fang; Yuan, Caixia; Wang, Qiang; Liu, Ping; Li, Debao; Wang, Xiaotai; Wu, Yan-Bo
• Is Part Of: RSC advances. Volume 8:Issue 64(2018)
• Page Start: 36521
• Page End: 36526
• Publication Date: 2018-10-29
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c8ra07664b
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The destabilization issues, like high charges, small HOMO–LUMO gaps, and dispersed MOs, etc. can be eliminated via attaching hydrogen atoms. Abstract : The diagonal relationship between beryllium and aluminum and the isoelectronic relationship between BeH unit and Al atom were utilized to design nine new planar and quasi-planar pentacoordinate carbon (ppC) species CAl n Be m H x q ( n + m = 5, q = 0, ±1, x = q + m − 1) (1a–9a ) by attaching H atoms onto the Be atoms in CAl4 Be, CAl3 Be2 −, CAl2 Be3 2−, and CAlBe4 3− . These ppC species are σ and π double aromatic. In comparison with their parents, these H-attached molecules are more stable electronically, as can be reflected by the more favourable alternative negative–positive–negative charge-arranging pattern and the less dispersed peripheral orbitals. Remarkably, seven of these nine molecules are global energy minima, in which four of them are kinetically stable, including CAl3 Be2 H (2a ), CAl2 Be3 H − (4a ), CAl2 Be3 H2 (5a ), and CAlBe4 H4 + (9a ). They are the promising target for the experimental realization of species with a ppC.