Two-component relativistic time-dependent density functional theory study on spin-forbidden transitions for metal polypyridyl complexes

Abstract

Spin-forbidden transitions of metal polypyridyl sensitizers are studied by the two-component relativistic time-dependent density functional theory with spin–orbit interaction based on Tamm–Dancoff approximation. The spin-forbidden transitions for a phosphine-coordinated Ru(II), DX1, as well as the modified DX1 complexes whose Ru is replaced with Fe and Os, are calculated. The role of the central metals in spin-forbidden transitions is discussed toward the exploration for new efficient sensitizers.