A theoretical study of the Al–(SiO)1,2 compounds

Abstract

A classical trajectory study of the intramolecular dynamics, isomerization, and unimolecular dissociation of HO2 J. Chem. Phys. 139, 084319 (2013); 10.1063/1.4818879Spectroscopic and computational studies of matrix-isolated iso-CHBr3: Structure, properties, and photochemistry of iso-bromoform Cis → trans , trans → cis isomerizations and N-O bond dissociation of nitrous acid (HONO) on an ab initio potential surface obtained by novelty sampling and feed-forward neural network fitting Density-functional theory and ab initio methods have been applied to characterize the structural features of Al-(SiO) 1,2 compounds. According with previous work ͓Schnöckel et al., J. Chem. Phys. 112, 1444 ͑2000͔͒, it has been shown that an Al atom spontaneously reacts with SiO forming a linear O-bonded molecule, AlOSi ( 2 ⌸). Three minima have been found in the potential-energy surface of Al-(SiO) 2 : two local minima corresponding to cis-cis and to trans-trans forms with two equivalent SiO fragments arising from addition of a second SiO to AlOSi, and the third one corresponding to the global minimum with a chain structure. It has been shown that the chain structure could be obtained either spontaneously from the reaction between an aluminum atom and a cyclic (SiO) 2 dimer or from the isomerization reaction of the cis-cis Al-(SiO) 2 structure but requiring, in this case, an activation energy about 10 kcal/mol. Bonding characterization performed within topological frameworks reveals that the interaction in all the (SiO) n and Al-(SiO) n (n ϭ1 and 2͒ compounds should be considered as a highly polar interaction. Structural comparisons have been made between Al-dicarbonyl and Al-disilonyl on the ground of the topological analysis.

Spectroscopic Properties of the Astrochemical Molecules [Al, O, Si] x (x = 0, +1)

“…Many high-level theoretical studies on aluminum-bearing triatomic species have been conducted (Ma et al 1995;Alikhani 2003;Trabelsi & Francisco 2018;Yousefi & Bernath 2018;Yurchenko et al 2018;Trabelsi et al 2019aTrabelsi et al , 2019bEsposito et al 2020;Watrous et al 2021). More specifically, computational and experimental studies have assessed the chemical and physical properties of the AlOSi triatomic species.…”

“…More specifically, computational and experimental studies have assessed the chemical and physical properties of the AlOSi triatomic species. For instance, Alikahani utilized densityfunctional theory and ab initio methods to characterize AlSiO (Alikhani 2003), and Junker et al obtained the infrared and Raman spectra of AlOSi in a solid argon matrix (Junker et al 2000).…”

AlOSO: Spectroscopy and Structure of a New Group of Astrochemical Molecules

“…Recent years have seen many new small molecules characterized using high-level ab initio methods (Ma et al 1995;Alikhani 2003;Trabelsi & Francisco 2018;Yousefi & Bernath 2018;Yurchenko et al 2018;Trabelsi et al 2019aTrabelsi et al , 2019bTrabelsi et al , 2019cXu et al 2020;Esposito et al 2020Esposito et al , 2022, especially those containing the elements aluminum and sulfur. A recent study by Esposito et al explored the structural and spectroscopic properties of the triatomic [Al, S, O] system (Esposito et al 2020).…”