Ab initio and DFT study of luminescent cyclometalated N-heterocyclic carbene organogold(III) complexes

Yang, Biwei; Zhang, Qi; Zhong, Jing; Huang, Shuang; Zhang, Hongxing

doi:10.1007/s00894-011-1261-7

Cited by 3 publications

(1 citation statement)

References 54 publications

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“…Typically, high-energy absorption bands are often associated with π–π electronic transitions of metal-to-ligand or ligand-to-metal charge transfer . The oscillator strength and molecular orbital contributions obtained from time-dependent density functional theory calculations of other cyclometalated Au(III) compounds support the electronic transitions observed for 1 – 3 . − It is not clear as to why the low-energy bands were not observed for complex 4 ; absence of the bands may be associated with stability of 4 in RPMI.…”

Section: Resultsmentioning

confidence: 98%

A Conformationally Restricted Gold(III) Complex Elicits Antiproliferative Activity in Cancer Cells

Gukathasan,

Obisesan,

Saryazdi

et al. 2023

Inorg. Chem.

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Diamine ligands are effective structural scaffolds for tuning the reactivity of transition-metal complexes for catalytic, materials, and phosphorescent applications and have been leveraged for biological use. In this work, we report the synthesis and characterization of a novel class of cyclometalated [C^N] Au(III) complexes bearing secondary diamines including a norbornane backbone, (2R,3S)-N 2 ,N 3 -dibenzylbicyclo[2.2.1]heptane-2,3-diamine, or a cyclohexane backbone, (1R,2R)-N 1 ,N 2dibenzylcyclohexane-1,2-diamine. X-ray crystallography confirms the square-planar geometry and chirality at nitrogen. The electronic character of the conformationally restricted norbornane backbone influences the electrochemical behavior with redox potentials of −0.8 to −1.1 V, atypical for Au(III) complexes. These compounds demonstrate promising anticancer activity, particularly, complex 1, which bears a benzylpyridine organogold framework, and supported by the bicyclic conformationally restricted diaminonorbornane, shows good potency in A2780 cells. We further show that a cellular response to 1 evokes reactive oxygen species (ROS) production and does not induce mitochondrial dysfunction. This class of complexes provides significant stability and reactivity for different applications in protein modification, catalysis, and therapeutics.

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Section: Resultsmentioning

confidence: 98%

A Conformationally Restricted Gold(III) Complex Elicits Antiproliferative Activity in Cancer Cells

Gukathasan,

Obisesan,

Saryazdi

et al. 2023

Inorg. Chem.

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A theoretical research on intersystem crossing, radiative and nonradiative rates of cyclometalated platinum(II) complexes

2019

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How do ligands influence the quantum yields of cyclometalated platinum(ii) complexes, a theoretical research study

Yang

Huang

Wang

2017

Phys. Chem. Chem. Phys.

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A series of cyclometalated platinum(ii) complexes have been investigated with the TDDFT method. These complexes have similar structures but distinct phosphorescence quantum yields. Theoretical calculations were carried out to explain the differences in quantum yields from the conjugation effect of the cyclometalated ligand, molecular rigidity and ligand-field strength of the monodentate ligand. The radiative decay rate constants (k) have been discussed with the oscillator strength (f), the strength of the spin-orbit coupling (SOC) interaction between the lowest energy triplet excited state (T) and singlet excited states (S), and the energy gaps between E(T) and E(S). To illustrate the nonradiative decay processes, the transition states (TS) between the triplet metal-centered state (MC) and T states have been optimized. In addition, the minimum energy crossing points (MECPs) between MC and the ground states (S) were optimized. Finally, the potential energy curves along the nonradiative decay pathways are simulated. To obtain a phosphorescent complex with a high quantum yield, the complex should retain molecular rigidity well in the S and T states, while showing significant structural distortion at the MECP structure.

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Ab initio and DFT study of luminescent cyclometalated N-heterocyclic carbene organogold(III) complexes

Cited by 3 publications

References 54 publications

A Conformationally Restricted Gold(III) Complex Elicits Antiproliferative Activity in Cancer Cells

A Conformationally Restricted Gold(III) Complex Elicits Antiproliferative Activity in Cancer Cells

A theoretical research on intersystem crossing, radiative and nonradiative rates of cyclometalated platinum(II) complexes

How do ligands influence the quantum yields of cyclometalated platinum(ii) complexes, a theoretical research study

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