Journal
INORGANIC CHEMISTRY
Volume 51, Issue 7, Pages 3972-3980Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic2011953
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Funding
- NSFC [20903020, 21131001]
- 973 Program [2009CB623605]
- SRF for ROCS, SEM
- Science and Technology Development Planning of Jilin Province [20090146]
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A compound having the capability of releasing NO upon exposure to visible or near-infrared (vis or NIR) light could be a potential candidate for photodynamic therapy (PDT), which is significant for humans. Here, we investigated a series of Mn(II) complexes (a-d) based on density functional theory (DFT) to illuminate the mechanism of their behavior of releasing NO. Their structural, spectroscopic, and photodissociable properties were calculated by quantum theoretical methods to give a detailed and warranted explanation of the performance of releasing NO. The results indicate that, for a-d, releasing NO was attributed to the electron transfer from d(yz)/d(xz),(Mn) orbitals to pi*(NO) orbitals at the second excited triplet state (T-2). Importantly, we confirmed the finding in the experiment that d could release NO upon exposure to the NIR region and, thus, may be a best candidate for PDT in a-d. Therefore, to take d for example, the analyses of the potential energy curves (PECs) of difference states and electron density difference between the T-2 and the ground state (S-0) were performed to further provide evidence of ligand dissociation and release of NO at the T-2 state. Finally, we hope that our discussion can provide assistance to understand the behavior of the release of NO and design novel photodissociable transition metal nitrosyls for PDT applications.
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