利用密度泛函理论研究外加电场对3 -氯噻吩[2,3 - b]吡啶- 2 -碳腈的结构、光谱和各种性质的影响

IF 1.9 4区 化学 Q2 CHEMISTRY, ORGANIC Journal of Physical Organic Chemistry Pub Date : 2023-06-10 DOI:10.1002/poc.4554
Tao Yaping, Su Mingzhu, Xu Renyong, Ai Jinfan, Zhang Weiying
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引用次数: 1

摘要

噻吩和吡啶类化合物广泛应用于医药、农药和材料等领域,研究它们在外加电场作用下的物理和化学变化将有助于深入了解它们的性质。本文以3-氯噻吩[2,3-b]吡啶-2-碳腈(CPC)为代表,通过密度泛函理论(DFT)研究了CPC的结构、总能量、偶极矩、Hirshfeld电荷、分子静电势、红外光谱、拉曼光谱和紫外-可见光谱。计算结果表明,电场效应对CPC的键长、键角、总能、偶极矩和能隙影响较大。随着EFF的增加,红外、拉曼和紫外可见光谱表现出明显的振动效应。我们的研究结果为在有或没有EEF的情况下CPC的进一步应用提供了基础。
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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Influence of external electric field on structure, spectra and various properties of 3-Chlorothieno[2,3-b]pyridine-2-carbonitrile using density functional theory

Thiophene and pyridine compounds are widely used in medicine, pesticides, and material fields, and study of their physical and chemical changes under an external electric field (EEF) will improve a deep understanding of their properties. In this work, we selected 3-Chlorothieno[2,3-b]pyridine-2-carbonitrile (CPC) as the representative and explored the structure, total energy, dipole moment, Hirshfeld charge, molecular electrostatic potential, infrared, Raman, and UV-Vis spectra of CPC under EEF through density functional theory (DFT). The calculations indicated that the bond length, the bond angle, total energy, dipole moment, and energy gap of CPC are strongly affected by EEF. Infrared, Raman, and UV-Vis spectra showed stark vibration effects with increasing EFF. Our results provide a basis for further applications of CPC with and without EEF.

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来源期刊
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.
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