Exploring the Possibility of a Planar Tetracoordinate Boron in BXY3 (X = B, Al, Ga; Y = C, Si, Ge) Clusters: A Theoretical Study

IF 3.4 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Computational Chemistry Pub Date : 2024-12-05 DOI:10.1002/jcc.27525

Bhrigu Chakraborty, Pratim Kumar Chattaraj

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Abstract

In this study, we investigated the potential energy surface of BXY₃ (X = B, Al, Ga; Y = C, Si, Ge) clusters employing a few global optimization techniques. Remarkably, the global minimum structure obtained for most of the cases revealed a planar tetracoordinate boron atom, shedding light on the inherent stability of this motif. A comparative analysis of the performance of the different global optimization techniques employed is presented, offering insights into their efficacy. Additionally, the overall stability of the obtained global minimum structures is thoroughly examined through Atom-centered Density Matrix Propagation (ADMP) simulations spanning 20 ps at temperatures 300 and 500 K. The aromaticity of the respective clusters is also assessed via Nucleus Independent Chemical Shift (NICS) and Isochemical Shielding Surface (ICSS) calculations, providing valuable information regarding their electronic structure and stability. This comprehensive theoretical investigation contributes to our understanding of the structural properties of these clusters, with implications for their potential applications in various fields of chemistry.

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来源期刊

Journal of Computational Chemistry 化学-化学综合

CiteScore

6.60

自引率

3.30%

发文量

247

审稿时长

1.7 months

期刊介绍： This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.