Near-Infrared Absorption Properties of Neutral Bis(1,2-dithiolene) Platinum(II) Complexes Using Density Functional Theory

Nanomaterials

Shi Surk Kim¹  Kyoung-Lyong An¹  Seong Uk Lee¹  Jong S. Park²  Nguyet N. T. Pham²  Seung Geol Lee²  Xuan-Hoang Luong² 

[1] NANOCMS Co., Ltd., 48, 4sandan 4-ro, Jiksan-eup, Seobuk-gu, Cheonan-si 31040, Korea;School of Chemical Engineering, Pusan National University, 2, Busandaehak-ro 63 beon-gil, Geumjeong-gu, Busan 46241, Korea;

关键词: platinum complex;    dithiolene complex;    NIR;    density functional theory;    GW-BSE approximation;   

DOI  :  10.3390/nano12101704

来源: DOAJ

【 摘 要 】

Small metal complexes are highly interesting for bioimaging because of their excellent near-infrared (NIR) absorption properties. In this study, neutral complexes of platinum(II) connected to two monoreduced 1,3-diisopropylimidazoline-2,4,5-trithione ligands—namely, [Pt(iPr₂timdt)₂]—were investigated. Theoretical studies using the density functional theory (DFT) and GW-BSE approximation verified the effects of the geometry of the isopropyl moieties on the NIR absorption spectra. The calculated absorption spectra showed excellent correspondence with the experimental results. The geometry of the isopropyl groups considerably influenced the electronic structures of the metal complexes, which altered the absorption profiles of the respective geometries, as demonstrated in this research.

【 授权许可】

Unknown