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液体介质中的HOSO和HSO₂异构体的反应性质:一个连续的蒙特卡洛/量子力学研究

Geórgia Maria A Junqueira¹, Maikel Y Ballester², Marco Antonio Chaer Nascimento³

¹Department of Physical Chemistry, Federal University of Rio de Janeiro, Cidade Universitária, Rio de Janeiro, 21941-909, RJ, Brazil. junqueira.georgia@gmail.com.

Journal of molecular modeling

|May 30, 2023

概括

在水中研究了硫基 (HOSO和HSO2) 异构体. 溶解显著改变了它们的电特性和反应性,影响了大气中的硫酸形成.

科学领域:

大气化学大气化学
计算化学计算化学
物理化学物理化学

背景情况:

酸雨的形成涉及大气中的硫酸生产.
硫基是这个过程中可疑的中间体.
已知有两个气相同体,即HOSO和HSO2.

研究的目的:

为了研究HOSO和HSO2异构体在水环境中的行为.
为了比较化异构体的电和反应性质.

主要方法:

序列的蒙特卡洛/量子力学 (SMC/QM) 方法.
利用伦纳德-斯和库伦的潜力来进行分子间相互作用.
CASPT2/aug-cc-pV(T+d) Z 理论水平使用MOLPRO软件.

主要成果:

溶解HSO2使其双极时刻增加了25%,而HOSO则减少了11%.
与气相相比,两个溶解异构体都变得更柔软 (化学硬度降低).
计算了水性异构体的电子化学潜力,硬度和电友性.

结论:

水相溶解显著改变了HOSO和HSO2异构体的特性.
这些变化对于理解它们在大气硫酸形成中的作用至关重要.
这项研究提供了关于大气中的水滴中这些基因的反应性的见解.

关键词:

液体介质是一种液体介质.反应性质的反应性质.硫的存在是因为硫.

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