Molecular Structure of Dicyclopentadiene by Gas-Phase Electron Diffraction and Theoretical Calculations

IF 1.9 4区化学 Q2 CHEMISTRY, ORGANIC

Journal of Physical Organic Chemistry Pub Date : 2025-06-18 DOI:10.1002/poc.70027

Valeriya A. Mukhina, Alexey V. Eroshin, Ilya S. Navarkin, Sergey A. Shlykov

引用次数: 0

Abstract

In this article, the structure of the free dicyclopentadiene (DCPD) molecule was studied for the first time by the gas-phase electron diffraction (GED) at 268 K supplemented by quantum chemical calculations (B3LYP and MP2 with the cc-pVTZ basis set). The possibility of transition between endo and exo isomers of DCPD was considered in the gas phase. Three models of the refinement of the experimental (GED) data were applied on the base of two harmonic force fields and molecular dynamic simulations. The theoretical and experimental geometric parameters of the endo isomer are presented. In addition, the geometric parameters of the exo isomer calculated by quantum chemistry are given.

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双环戊二烯分子结构的气相电子衍射及理论计算

本文首次利用268 K气相电子衍射（GED）辅助量子化学计算（B3LYP和MP2， cc-pVTZ基集）研究了游离双环戊二烯（DCPD）分子的结构。考虑了DCPD的内、外异构体在气相中发生转变的可能性。基于两个谐波力场和分子动力学模拟，应用了三种实验数据精化模型。给出了内旋异构体的理论和实验几何参数。此外，还给出了用量子化学方法计算的外显异构体的几何参数。

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

Journal of Physical Organic Chemistry 化学-物理化学

CiteScore

3.60

自引率

11.10%

发文量

161

审稿时长

2.3 months

期刊介绍： The Journal of Physical Organic Chemistry is the foremost international journal devoted to the relationship between molecular structure and chemical reactivity in organic systems. It publishes Research Articles, Reviews and Mini Reviews based on research striving to understand the principles governing chemical structures in relation to activity and transformation with physical and mathematical rigor, using results derived from experimental and computational methods. Physical Organic Chemistry is a central and fundamental field with multiple applications in fields such as molecular recognition, supramolecular chemistry, catalysis, photochemistry, biological and material sciences, nanotechnology and surface science.