最简单Criegee中间体ch220的从头算研究：平衡结构、光谱性质和非谐力场

IF 2.5 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Molecular Modeling Pub Date : 2025-09-23 DOI:10.1007/s00894-025-06500-x

Lihan Chi, Yanli Liu, Meishan Wang, Qiushuang Xu

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引用次数: 0

摘要

最简单的克里吉中间体，在地球对流层的氧化能力中起着关键作用。虽然在过去的十年里，大量的研究提高了我们对ch260的理解，但对其结构、光谱特性和非谐波力场的全面研究仍然明显不足。本文报道了ch220的平衡结构、基态旋转常数、基频、四次和六次离心畸变常数。结果表明，CAM-B3LYP比B3LYP和ωB97XD更适合于本研究。我们希望我们的工作能够为ch260和其他克里吉族中间体的相关研究提供参考。方法利用gasian16软件分别采用B3LYP、CAM-B3LYP和ωB97XD泛函结合6-311 + + G**和aug-cc-pVQZ基集对ch220的结构优化、光谱特性和非谐力场进行计算。

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Ab initio study of the simplest Criegee intermediate CH2OO: equilibrium structure, spectroscopic properties and anharmonic force fields

Context

The simplest Criegee intermediate, play a critical role in the oxidizing capacity of the Earth’s troposphere. While substantial research has advanced our understanding of CH₂OO over the past decade, comprehensive investigations into the structure, spectroscopic properties and anharmonic force fields remain notably underexplored. Here, we report the equilibrium structures, ground-state rotational constants, fundamental frequencies, quartic and sextic centrifugal distortion constants of CH₂OO. The results indicate that the CAM-B3LYP is more suitable for this study than that of B3LYP and ωB97XD functionals. We hope that our work will serve as a reference for relevant studies on CH₂OO and other Criegee intermediates.

Methods

The calculations of structure optimization, spectroscopic properties, and anharmonic force fields of CH2OO are performed by B3LYP, CAM-B3LYP, and ωB97XD functionals in combination with 6–311 + + G** and aug-cc-pVQZ basis sets, respectively, by the Gaussian16 program suite.

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来源期刊

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.