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A static and dynamic NMR study of 10-hydrazino-BODIPY

Authors :
Siddhant V. Kokate
José Elguero
Eduardo Peña-Cabrera
Felipe Reviriego
Ibon Alkorta
Comunidad de Madrid
Ministerio de Ciencia, Innovación y Universidades (España)
Alkorta, Ibon
Elguero, José
Alkorta, Ibon [0000-0001-6876-6211]
Elguero, José [0000-0002-9213-6858]
Source :
Digital.CSIC: Repositorio Institucional del CSIC, Consejo Superior de Investigaciones Científicas (CSIC), Digital.CSIC. Repositorio Institucional del CSIC, instname
Publication Year :
2020

Abstract

10-Hydrazino-BODIPY, BoNHNH2, presents slow rotation about the C10–NH bond that results in anisochronous 1H and 13C NMR signals. The assignment of the different signals has been made using traditional two-dimensional methods as well as spin–spin coupling constants 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.<br />Comunidad de Madrid, Grant/Award Number: P2018/EMT-4329 AIRTEC-CM; Consejo Nacional de Ciencia y Tecnología, Grant/Award Number: 253623, and 123732; DAIP, Grant/Award Number: 2020; Ministerio de Ciencia, Innovación y Universidades, Grant/Award Number: PGC2018-094644-B-C22

Details

ISSN :
1097458X
Volume :
59
Issue :
4
Database :
OpenAIRE
Journal :
Magnetic resonance in chemistry : MRCREFERENCES
Accession number :
edsair.doi.dedup.....d09f7318006d50758a4785f41fd7c122