气相中 3-氰基-4-氨基-1,2,5-恶二唑-2-氧化物的平衡分子结构

IF 1.2 4区化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Structural Chemistry Pub Date : 2024-09-04 DOI:10.1134/S0022476624080110

N. V. Lobanov, A. N. Rykov, A. V. Stepanova, A. A. Larin, L. L. Fershtat, I. F. Shishkov

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引用次数: 0

摘要

摘要通过气相电子衍射（GED）和量子化学计算，首次研究了3-氰基-4-氨基-1,2,5-恶二唑-2-氧化物（3-氰基-4-氨基呋喃，CAFO）在气相中的分子结构，并确定了该分子的平衡参数。获得的数据与通过 GED 和单晶 X 射线衍射分析的相关化合物的数据进行了比较。结果表明，B3LYP/aug-cc-pVTZ 理论水平与实验的一致性最好。有关游离 CAFO 分子结构的信息将有助于含呋喃类化合物的结构研究。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Equilibrium Molecular Structure of 3-Cyano-4-Amino-1,2,5-Oxadiazole-2-Oxide in the Gas Phase

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Equilibrium Molecular Structure of 3-Cyano-4-Amino-1,2,5-Oxadiazole-2-Oxide in the Gas Phase

The molecular structure of 3-cyano-4-amino-1,2,5-oxadiazole-2-oxide (3-cyano-4-aminofuroxan, CAFO) in the gas phase is studied for the first time by gas-phase electron diffraction (GED) and quantum chemical calculations, and the equilibrium parameters of this molecule are determined. The data obtained are compared with those of related compounds analyzed by GED and single crystal X-ray diffraction. It is shown that the best agreement with the experiment is obtained at the B3LYP/aug-cc-pVTZ level of theory. The information on the molecular structure of free CAFO will be useful for the structural studies of compounds containing furoxan moieties.

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来源期刊

Journal of Structural Chemistry 化学-无机化学与核化学

CiteScore

1.60

自引率

12.50%

发文量

142

审稿时长

8.3 months

期刊介绍： Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.