CAl<sub>4</sub>Mg<sup>0/−</sup>: Global Minima with a Planar Tetracoordinate Carbon Atom
Isomers of CAl<sub>4</sub>Mg and CAl<sub>4</sub>Mg<sup>−</sup> 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 CAl<sub>4&...
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2021-04-01
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| author | Nisha Job Maya Khatun Krishnan Thirumoorthy Sasanka Sankhar Reddy CH Vijayanand Chandrasekaran Anakuthil Anoop Venkatesan S. Thimmakondu |
| author_facet | Nisha Job Maya Khatun Krishnan Thirumoorthy Sasanka Sankhar Reddy CH Vijayanand Chandrasekaran Anakuthil Anoop Venkatesan S. Thimmakondu |
| author_sort | Nisha Job |
| collection | DOAJ |
| description | Isomers of CAl<sub>4</sub>Mg and CAl<sub>4</sub>Mg<sup>−</sup> 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 CAl<sub>4</sub>Be 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 CAl<sub>4</sub>Mg<sup>0/−</sup> 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 CAl<sub>4</sub>Mg is in the range of 1.96–2.05 eV. Both the global minima exhibit <i>π</i>/<i>σ</i> 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. |
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| id | doaj.art-e3a5603d52be4000befc901b2e69e1b2 |
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| issn | 2218-2004 |
| language | English |
| last_indexed | 2024-03-10T12:29:24Z |
| publishDate | 2021-04-01 |
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| spelling | doaj.art-e3a5603d52be4000befc901b2e69e1b22023-11-21T14:49:18ZengMDPI AGAtoms2218-20042021-04-01922410.3390/atoms9020024CAl<sub>4</sub>Mg<sup>0/−</sup>: Global Minima with a Planar Tetracoordinate Carbon AtomNisha Job0Maya Khatun1Krishnan Thirumoorthy2Sasanka Sankhar Reddy CH3Vijayanand Chandrasekaran4Anakuthil Anoop5Venkatesan S. Thimmakondu6Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology, Vellore 632 014, Tamil Nadu, IndiaDepartment of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur 721 302, West Bengal, IndiaDepartment of Chemistry, School of Advanced Sciences, Vellore Institute of Technology, Vellore 632 014, Tamil Nadu, IndiaDepartment of Electrical and Electronics Engineering, Birla Institute of Technology and Science, Pilani–K K Birla Goa Campus, Goa 403 726, IndiaDepartment of Chemistry, School of Advanced Sciences, Vellore Institute of Technology, Vellore 632 014, Tamil Nadu, IndiaDepartment of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur 721 302, West Bengal, IndiaDepartment of Chemistry and Biochemistry, San Diego State University, San Diego, CA 92182-1030, USAIsomers of CAl<sub>4</sub>Mg and CAl<sub>4</sub>Mg<sup>−</sup> 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 CAl<sub>4</sub>Be 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 CAl<sub>4</sub>Mg<sup>0/−</sup> 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 CAl<sub>4</sub>Mg is in the range of 1.96–2.05 eV. Both the global minima exhibit <i>π</i>/<i>σ</i> 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.https://www.mdpi.com/2218-2004/9/2/24CAl<sub>4</sub>MgCAl<sub>4</sub>Mg<sup>−</sup>planar tetracoordinate carbon<i>π</i>/<i>σ</i> double aromaticityglobal minimaanti-van’t Hoff Le Bel |
| spellingShingle | Nisha Job Maya Khatun Krishnan Thirumoorthy Sasanka Sankhar Reddy CH Vijayanand Chandrasekaran Anakuthil Anoop Venkatesan S. Thimmakondu CAl<sub>4</sub>Mg<sup>0/−</sup>: Global Minima with a Planar Tetracoordinate Carbon Atom Atoms CAl<sub>4</sub>Mg CAl<sub>4</sub>Mg<sup>−</sup> planar tetracoordinate carbon <i>π</i>/<i>σ</i> double aromaticity global minima anti-van’t Hoff Le Bel |
| title | CAl<sub>4</sub>Mg<sup>0/−</sup>: Global Minima with a Planar Tetracoordinate Carbon Atom |
| title_full | CAl<sub>4</sub>Mg<sup>0/−</sup>: Global Minima with a Planar Tetracoordinate Carbon Atom |
| title_fullStr | CAl<sub>4</sub>Mg<sup>0/−</sup>: Global Minima with a Planar Tetracoordinate Carbon Atom |
| title_full_unstemmed | CAl<sub>4</sub>Mg<sup>0/−</sup>: Global Minima with a Planar Tetracoordinate Carbon Atom |
| title_short | CAl<sub>4</sub>Mg<sup>0/−</sup>: Global Minima with a Planar Tetracoordinate Carbon Atom |
| title_sort | cal sub 4 sub mg sup 0 sup global minima with a planar tetracoordinate carbon atom |
| topic | CAl<sub>4</sub>Mg CAl<sub>4</sub>Mg<sup>−</sup> planar tetracoordinate carbon <i>π</i>/<i>σ</i> double aromaticity global minima anti-van’t Hoff Le Bel |
| url | https://www.mdpi.com/2218-2004/9/2/24 |
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