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[Display omitted] It is very important to seek visible light photosensitizers with high catalytic activity and continuous reaction stability to promote the development of the homogeneous photocatalytic hydrogen production. The study shows that the hydrogen production activity of organic dyes is higher than that of noble metal complexes under the same experimental conditions, so the pure organic dyes can effectively reduce the hydrogen production reaction cost under the premise of ensuring the photocatalytic activity. In this work, we take rhodamine photosensitizers S150 to replace S in the xanthene ring as the prototype and modify its structure by extending side chain. We further comprehensively study the electronic and optical properties of newly designed photosensitizer molecules by density functional theory (DFT). The results indicate that both S156 and S162 molecules exhibit excellent light absorption properties, such as wide range of absorption spectrum and good visible light response. The molar extinction coefficient of S156 molecule is as high as 2.65 × 10 4 M - 1 · c m - 1 . And the molecules that are screened out have a larger photoinduced electron transfer drive and more negative reduction potential. The reduction potential of S162 (-0.76 V vs SCE) is 22.6 % higher than that of S150, which suggests that S162 has more outstanding photocatalytic performance of hydrogen production than S150. So the dyes extended by the 3-(methoxymethyl) Heptane side chain are very promising candidates for homogeneous photocatalytic hydrogen production photosensitizer systems. [ABSTRACT FROM AUTHOR]