Linker effect on the exchange and dipolar coupling in TEMPO-based radicals and diradicals

IF 1.6 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Russian Chemical Bulletin Pub Date : 2026-10-17 DOI:10.1007/s11172-026-5066-3

D. A. Kuznetsov, A. M. Zakirov, A. V. Medved’ko, A. R. Melnikov, E. G. Bagryanskaya, S. Z. Vatsadze

引用次数: 0

Abstract

TEMPO-based mono- and diradicals were studied by EPR spectroscopy in liquid (300 K) and frozen (80 K) solutions. Quantum chemical calculations of various conformations of the diradicals were performed. The hyperfine coupling constants and exchange constants of the diradicals were obtained by comparing the experimental and simulated EPR spectra. The strength of dipole-dipole interaction between the unpaired electrons in the diradicals was evaluated using the average distance between the radical centers. The X-band electron spin relaxation times were measured. It was concluded that diradicals can be used as polarizing agents for dynamic nuclear polarization.

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连结体效应对tempo基自由基和双自由基交换和偶极耦合的影响

用EPR光谱法研究了基于tempo的单自由基和双自由基在液体（300 K）和冷冻（80 K）溶液中的反应。对双自由基的各种构象进行了量子化学计算。通过比较实验和模拟EPR光谱，得到了双自由基的超精细耦合常数和交换常数。用自由基中心之间的平均距离来评价双自由基中未配对电子之间的偶极-偶极相互作用的强度。测量了x波段电子自旋弛豫时间。结果表明，双自由基可以作为动态核极化的极化剂。

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.