Photochemical Dimerization of Indones: A DFT Study

IF 0.7 4区 化学 Q4 CHEMISTRY, ORGANIC
Maurizio D' Auria
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引用次数: 0

Abstract

In this study, DFT calculations were performed in order to identify the reaction products of the photochemical dimerization of indones. Calculations allowed us to assume that all tested reactions occurred in the first excited singlet state. The irradiation of 2-phenyl-5-nitroindone gave the main product, the <i>anti-cis</i> head-to-tail dimer, while the other two compounds found in the experiments were the <i>syn-cis</i> head-to-head dimer and the <i>anti-cis</i> head-to-tail dimer. The irradiation of 2-phenylindone gave the main product, <i>syn-cis</i>-head-to-tail dimer, while the minor products were <i>anti-cis</i>-head-to-tail and <i>anti-cis</i>-head-to-head dimer. The photochemical dimerization of 2-methyl-3-phenylindone gave the main product, <i>anti-cis</i>-head-to-tail dimer, while the minor component of the mixture was <i>syn-cis</i>-head- to-head dimer.
印度尼西亚的光化学二聚化:DFT 研究
在本研究中,我们进行了 DFT 计算,以确定吲哚酮光化学二聚化的反应产物。通过计算,我们假设所有测试反应都发生在第一激发单线态。辐照 2-苯基-5-硝基茚酮得到的主要产物是<i>反顺式</i>头尾二聚体,而实验中发现的另外两种化合物是<i>同顺式</i>头尾二聚体和<i>反顺式</i>头尾二聚体。辐照 2-苯基茚酮得到的主要产物是<i>同顺式</i>头尾二聚体,次要产物是<i>反顺式</i>头尾二聚体和<i>反顺式</i>头尾二聚体。2-甲基-3-苯基茚酮的光化学二聚反应得到的主要产物是<i>反顺式</i>-头尾二聚物,而混合物中的次要成分是<i>同顺式</i>-头尾二聚物。
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
Letters in Organic Chemistry
Letters in Organic Chemistry 化学-有机化学
CiteScore
1.30
自引率
12.50%
发文量
135
审稿时长
7 months
期刊介绍: Aims & Scope Letters in Organic Chemistry publishes original letters (short articles), research articles, mini-reviews and thematic issues based on mini-reviews and short articles, in all areas of organic chemistry including synthesis, bioorganic, medicinal, natural products, organometallic, supramolecular, molecular recognition and physical organic chemistry. The emphasis is to publish quality papers rapidly by taking full advantage of latest technology for both submission and review of the manuscripts. The journal is an essential reading for all organic chemists belonging to both academia and industry.
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