The invention belongs to the technical field of
singlet oxygen generation, and discloses an efficient
singlet oxygen generation
photosensitizer based on nitrogenous aliphatic ring size regulation and a theoretical calculation design method. A donor is introduced to the meso site of stilbene-
BODIPY, the ring tension of the stilbene-
BODIPY is effectively changed by adjusting the size of a
nitrogen-containing ring, and the larger the ring tension is, the more unstable the molecule is, so that the oxidation potential of the donor is reduced, and the
electron donating ability of the stilbene-
BODIPY is further improved. The donor with stronger
electron donating ability can obviously improve the
intersystem crossing efficiency of
photosensitizer molecules, thereby improving the
quantum yield of
singlet oxygen. According to the donor designed by the invention, the
electron donating capability of the donor can be enhanced by adjusting the size of the
nitrogen-containing aliphatic ring, the spin-
orbit coupling is increased, and
intersystem crossing is promoted. The calculation result shows that the
photosensitizer has lower oxidation potential, smaller single
triplet state energy gap, larger spin-
orbit coupling coefficient and higher
intersystem crossing rate, and shows more excellent potential in the field of singlet
oxygen generation.