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A static and dynamic NMR study of 10‐hydrazino‐BODIPY
Magnetic Resonance in Chemistry ( IF 2 ) Pub Date : 2021-01-01 , DOI: 10.1002/mrc.5118
Felipe Reviriego 1 , Eduardo Peña‐Cabrera 2 , Siddhant V. Kokate 2 , Ibon Alkorta 3 , José Elguero 3
Affiliation  

10-Hydrazino-BODIPY, BoNHNH2 , presents slow rotation about the C10-NH bond that results in anisochronous 1 H and 13 C NMR signals. The assignment of the different signals has been made using traditional 2D methods as well as spin-spin coupling constants (SSCC) and confirmed by DFT calculations (B3LYP) using the 6-311++G(d,p) basis set. The rotational barrier has been determined in three pairs of proton signals and compared with the calculated barrier.

中文翻译:

10-肼基-BODIPY的静态和动态核磁共振研究

10-肼基-BODIPY,BoNHNH2,呈现出围绕 C10-NH 键的缓慢旋转,导致不同步的 1 H 和 13 C NMR 信号。不同信号的分配是使用传统的 2D 方法以及自旋-自旋耦合常数 (SSCC) 进行的,并通过使用 6-311++G(d,p) 基组的 DFT 计算 (B3LYP) 进行确认。已经在三对质子信号中确定了旋转势垒,并与计算出的势垒进行了比较。
更新日期:2021-01-01
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