Comparison of quantum chemical approach and mixed approach using AI in study of reactions involving silanediamides

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-07-03 DOI:10.1016/j.comptc.2025.115348

P.A. Martynenko

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Abstract

Silanediamines and their derivatives are of significant interest due to their potential applications in materials science and as versatile ligands in coordination chemistry.

This study focuses on the problems of synthesis of silanediamines and their derivatives, exploring their reactivity through a quantum chemical approach and mixed QC and AI (artificial intelligence) approach using a software package MLAtom that is in the public domain. Silanediamines can be deprotonated to form highly reactive mono- and di-anionic species, serving as precursors for various oligomeric and cyclic structures. The experimental challenges associated with silanediamine chemistry, including side reactions, decomposition, and oligomerization, necessitate a deeper understanding of reaction mechanisms at the molecular level. Therefore, we employ quantum chemical simulations to investigate the thermodynamic profiles of reactions involved in the synthesis of silanediamine derivatives. After that, we compare the obtained data with the data obtained using artificial intelligence and draw conclusions about the advisability of using one approach or another.

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量子化学方法与人工智能混合方法在硅二胺反应研究中的比较

硅胺二胺及其衍生物在材料科学和配位化学中作为多用途配体具有潜在的应用前景。本研究的重点是硅胺二胺及其衍生物的合成问题，通过量子化学方法和混合QC和AI（人工智能）方法探索它们的反应性，并使用公共领域的软件包MLAtom。硅胺二胺可以去质子化形成高活性的单阴离子和双阴离子，作为各种低聚物和环结构的前体。与硅二胺化学相关的实验挑战，包括副反应、分解和寡聚化，需要在分子水平上对反应机制有更深入的了解。因此，我们采用量子化学模拟来研究硅二胺衍生物合成反应的热力学分布。之后，我们将获得的数据与使用人工智能获得的数据进行比较，得出使用一种方法或另一种方法的可取性的结论。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.