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碘介导的吲哚基-1,3,4-噻二唑胺衍生物的合成及其密度泛函理论分析。

Iodine-mediated synthesis of indolyl-1,3,4-thiadiazole amine derivatives and their DFT analysis.

作者信息

Vaishya Vartika, Mehra Manish K, Pandey S K, Pilania Meenakshi

机构信息

Department of Chemistry, School of Physical and Biological Sciences, Manipal University Jaipur, VPO- Dehmi-Kalan Off Jaipur-Ajmer Express Way Jaipur Rajasthan 303007 India

Department of Chemistry, Gachon University 1342 Seongnamdaero Seongnam Gyeonggi 13120 Republic of Korea.

出版信息

RSC Adv. 2025 May 8;15(19):15108-15115. doi: 10.1039/d5ra02026c. eCollection 2025 May 6.

Abstract

An effective iodine-mediated one-pot three-component strategy for the construction of indolyl-1,3,4-thiadiazole amines has been described. The method involved the reaction of tosylhydrazine with indole-3-carboxaldehyde and ammonium thiocyanate as a non-toxic source of sulphur under metal-free conditions. The developed protocol included readily available substrates, shorter reaction time, use of low-toxic thiocyanate, and benzylation with a broad substrate scope, making it a viable approach for multiple applications. Furthermore, DFT analysis was conducted using the Gaussian 09 package.

摘要

已描述了一种有效的碘介导的一锅三组分策略,用于构建吲哚基-1,3,4-噻二唑胺。该方法涉及对甲苯磺酰肼与吲哚-3-甲醛以及硫氰酸铵(作为无毒硫源)在无金属条件下的反应。所开发的方案包括易于获得的底物、较短的反应时间、使用低毒硫氰酸盐以及具有广泛底物范围的苄基化反应,使其成为一种适用于多种应用的可行方法。此外,使用高斯09软件包进行了密度泛函理论(DFT)分析。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3ca/12060001/b752633919ee/d5ra02026c-s3.jpg

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