Automated reaction mechanisms and kinetics with the nudged elastic band method-based AMK_Mountain and its description of the preliminary alkaline hydrolysis of nitrocellulose monomer,Journal of Computational Chemistry

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Automated reaction mechanisms and kinetics with the nudged elastic band method-based AMK_Mountain and its description of the preliminary alkaline hydrolysis of nitrocellulose monomer
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-05-14 , DOI: 10.1002/jcc.26891
Guan Zhang ₁ , Jin Li ₁ , Xinxin Liang ₁ , Zongkuan Liu ₁

Affiliation

To improve the transition state (TS) search capability in complex chemical environments, AMK_Mountain is constructed based on the automated reaction mechanisms and kinetics (AutoMeKin) package. AMK_Mountain does not distinguish the reaction type of the TSs, which is beneficial to obtaining a more comprehensive reaction mechanism. In this study, the first step of the alkaline hydrolysis process of nitrocellulose monomer was adopted as the research object, and 730 possible initial configurations are constructed and 22 TSs pass high-level calculations. Energy difference and interaction region indicator reveal that the first step of alkaline hydrolysis is mainly the combination of nitrogen-containing functional groups at the positions α and β with hydroxide anions, followed by the formation of nitric acid and the further loss of protons to form nitrate. Overall, in combination with GFN₂-xTB and ORCA, the AMK_Mountain technique provides a reliable method for the location of the TSs in complex environments.

中文翻译：

基于轻推弹性带法的 AMK_Mountain 的自动化反应机理和动力学及其对硝酸纤维素单体初步碱解的描述

为了提高复杂化学环境中的过渡态（TS）搜索能力，AMK_Mountain 基于自动化反应机制和动力学（AutoMeKin）包构建。AMK_Mountain不区分TSs的反应类型，有利于获得更全面的反应机理。本研究以硝酸纤维素单体碱解过程的第一步为研究对象，构建了730个可能的初始构型，22个TSs通过了高阶计算。能量差和相互作用区指标表明，碱解的第一步主要是α和β位的含氮官能团与氢氧根阴离子结合，随后形成硝酸，质子进一步损失形成硝酸盐。总的来说，结合GFN₂ -xTB 和 ORCA，AMK_Mountain 技术为复杂环境中的 TS 定位提供了一种可靠的方法。

更新日期：2022-05-14

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