Enhancing magnetic coupling through protonation of benzylideneaniline-bridged diradicals and comparison with stilbene- and azobenzene-based diradicals.

ABSTRACT: Taking nitroxide radicals as spin sources, we explore the intramolecular magnetic coupling interactions of the trans- and cis-forms of benzylideneaniline (BA)-bridged diradicals, in which the central -CH[double bond, length as m-dash]N- unit can undergo single protonation to convert to its protonated counterpart or vice versa. The calculated results for these two pairs of diradicals (protonated versus unprotonated trans and cis forms) verify that the signs of their magnetic coupling constants J do not change, but the magnitudes significantly increase after protonation. In the structure, the better conjugation of the protonated trans diradical and two reduced CCNC and CCCN torsion angles of the protonated cis one make for a more

SUBMITTER: Zhang F 

PROVIDER: S-EPMC9627958 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature