School of Petrochemical Engineering, Changzhou University, Changzhou, Jiangsu, People's Republic of China.
J Mol Model. 2012 Jun;18(6):2543-51. doi: 10.1007/s00894-011-1261-7. Epub 2011 Oct 27.
The structures of versatile N-heterocyclic carbene-containing Au(III) complexes in the ground and low-lying excited states have been optimized at the B3LYP functional and the single-excitation configuration interaction (CIS) method, respectively. The spectral properties are predicted with time-dependent density functional theory (TDDFT). In addition, the charge transport quality has been estimated approximately by the predicted reorganization energy (λ). As revealed from the calculations, the introduction of methyl has a bigger influence on the spectral properties than phenyl. Furthermore, we find that changing the auxiliary ligand could tune the charge transfer properties.
分别在 B3LYP 泛函和单激发组态相互作用（CIS）方法下优化了多功能 N-杂环卡宾金（III）配合物在基态和低激发态下的结构。利用含时密度泛函理论（TDDFT）预测了光谱性质。此外，通过预测的重组能（λ）近似估计了电荷输运质量。计算表明，与苯基相比，甲基的引入对光谱性质的影响更大。此外，我们发现改变辅助配体可以调节电荷转移性质。
