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Article

CAl4Mg0/−: Global Minima with a Planar Tetracoordinate Carbon Atom

1
Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology, Vellore 632 014, Tamil Nadu, India
2
Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur 721 302, West Bengal, India
3
Department of Electrical and Electronics Engineering, Birla Institute of Technology and Science, Pilani–K K Birla Goa Campus, Goa 403 726, India
4
Department of Chemistry and Biochemistry, San Diego State University, San Diego, CA 92182-1030, USA
*
Authors to whom correspondence should be addressed.
Academic Editor: Kirill Tuchin
Received: 16 March 2021 / Revised: 31 March 2021 / Accepted: 7 April 2021 / Published: 9 April 2021
(This article belongs to the Special Issue Planar Tetracoordinate Carbon—Fifty Years and Beyond)
Isomers of CAl4Mg and CAl4Mg have been theoretically characterized for the first time. The most stable isomer for both the neutral and anion contain a planar tetracoordinate carbon (ptC) atom. Unlike the isovalent CAl4Be case, which contains a planar pentacoordinate carbon atom as the global minimum geometry, replacing beryllium with magnesium makes the ptC isomer the global minimum due to increased ionic radii of magnesium. However, it is relatively easier to conduct experimental studies for CAl4Mg0/− as beryllium is toxic. While the neutral molecule containing the ptC atom follows the 18 valence electron rule, the anion breaks the rule with 19 valence electrons. The electron affinity of CAl4Mg is in the range of 1.96–2.05 eV. Both the global minima exhibit π/σ double aromaticity. Ab initio molecular dynamics simulations were carried out for both the global minima at 298 K for 10 ps to confirm their kinetic stability. View Full-Text
Keywords: CAl4Mg; CAl4Mg; planar tetracoordinate carbon; π/σ double aromaticity; global minima; anti-van’t Hoff Le Bel CAl4Mg; CAl4Mg; planar tetracoordinate carbon; π/σ double aromaticity; global minima; anti-van’t Hoff Le Bel
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MDPI and ACS Style

Job, N.; Khatun, M.; Thirumoorthy, K.; CH, S.S.R.; Chandrasekaran, V.; Anoop, A.; Thimmakondu, V.S. CAl4Mg0/−: Global Minima with a Planar Tetracoordinate Carbon Atom. Atoms 2021, 9, 24. https://0-doi-org.brum.beds.ac.uk/10.3390/atoms9020024

AMA Style

Job N, Khatun M, Thirumoorthy K, CH SSR, Chandrasekaran V, Anoop A, Thimmakondu VS. CAl4Mg0/−: Global Minima with a Planar Tetracoordinate Carbon Atom. Atoms. 2021; 9(2):24. https://0-doi-org.brum.beds.ac.uk/10.3390/atoms9020024

Chicago/Turabian Style

Job, Nisha, Maya Khatun, Krishnan Thirumoorthy, Sasanka S.R. CH, Vijayanand Chandrasekaran, Anakuthil Anoop, and Venkatesan S. Thimmakondu 2021. "CAl4Mg0/−: Global Minima with a Planar Tetracoordinate Carbon Atom" Atoms 9, no. 2: 24. https://0-doi-org.brum.beds.ac.uk/10.3390/atoms9020024

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