Hydrazine complexes with formic acid formed in the N2H4—HCOOH—HCOO− system in the presence of KOBut—DMSO superbase: a quantum chemical study

IF 1.7 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Russian Chemical Bulletin Pub Date : 2024-09-19 DOI:10.1007/s11172-024-4340-5

V. B. Orel, G. R. Gnatovskiy, N. M. Vitkovskaya

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Abstract

Hydrazine complexes with formic acid, free formate ion, and a potassium formate complex 5DMSO · K⁺HCOO⁻ formed in the system N₂H₄—HCOOH—K⁺HCOO⁻— DMSO were studied. The possibility for hydrazine formylation to occur was assessed. According to calculations, a [N₂H₆(HCOO)₃]⁻ complex is formed in the system in question. The calculated kinetic and thermodynamic characteristics suggest that hydrazine formylation can occur in this complex. The reaction is reversible; as a consequence, the reaction medium can contain both the [N₂H₆(HCOO)₃]⁻ complex and formylhydrazine. All calculations were carried out using the B2PLYP-D2/6-311+G**//B3LYP/6-31+G* approach with inclusion of solvation effects in terms of the IEFPCM continuum model with DMSO as solvent and with explicit inclusion of the nearest solvation shell of the potassium cation (five DMSO molecules).

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在 KOBut-DMSO 超级碱存在下，N2H4-HCOOH-HCOO- 系统中形成的肼与甲酸的复合物：量子化学研究

研究了肼与甲酸、游离甲酸根离子的络合物，以及在 N2H4-HCOOH-K+HCOO--DMSO 体系中形成的甲酸钾络合物 5DMSO - K+HCOO-。对发生肼甲酰化的可能性进行了评估。根据计算结果，在该体系中形成了[N2H6(HCOO)3]- 复合物。计算得出的动力学和热力学特征表明，肼甲酰化反应可以在该复合物中发生。反应是可逆的；因此，反应介质可以同时包含 [N2H6(HCOO)3]- 复合物和甲酰肼。所有计算均采用 B2PLYP-D2/6-311+G**//B3LYP/6-31+G* 方法进行，其中包括以 DMSO 为溶剂的 IEFPCM 连续体模型的溶解效应，并明确包括钾阳离子的最近溶解壳（五个 DMSO 分子）。

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

Russian Chemical Bulletin 化学-化学综合

CiteScore

2.70

自引率

47.10%

发文量

257

审稿时长

3-8 weeks

期刊介绍： Publishing nearly 500 original articles a year, by leading Scientists from Russia and throughout the world, Russian Chemical Bulletin is a prominent international journal. The coverage of the journal spans practically all areas of fundamental chemical research and is presented in five sections: General and Inorganic Chemistry; Physical Chemistry; Organic Chemistry; Organometallic Chemistry; Chemistry of Natural Compounds and Bioorganic Chemistry.