Calculation of magnetic response properties of tetrazines.

ABSTRACT: Magnetic response properties of 1,2,3,5-tetrazine derivatives including the newly synthesized 4,6-diphenyl-1,2,3,5-tetrazine have been studied computationally at the density functional theory (DFT) level. Calculations of magnetically induced current densities and induced magnetic fields show that the unsubstituted 1,2,3,5-tetrazine is almost as aromatic as benzene. Separating the magnetic shielding functions into molecular orbital components provided additional insights into the magnetic response. The aromatic character estimated from magnetically induced current densities and induced magnetic fields shows that NICS^π _zz (0) values and ring-current strengths yield about the same degree of aromaticity, whereas NICS _zz (0) and NICS _zz

SUBMITTER: Orozco-Ic M 

PROVIDER: S-EPMC9053762 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature