Centre for Advanced Materials & Industrial Chemistry, School of Applied Sciences, RMIT University, GPO Box 2476V, Melbourne, Victoria 3001, Australia.
Dalton Trans. 2013 Sep 28;42(36):12883-90. doi: 10.1039/c3dt50219h. Epub 2013 Jun 4.
Two solvates of an arsena-aura-metallocyclic molecule, which, apart from the different solvents, have the same molecular stoichiometry, display different optical properties. We develop an ab initio model, benchmarked against X-ray diffraction experiment, to explore the possible causes of this change in behavior. We study the bonding and electronic properties of the crystals, their local environments, and consider possible effects of the solvents used for crystallization.
两种溶剂化物的 Arsena-aura-金属环分子，除了不同的溶剂外，具有相同的分子化学计量比，显示出不同的光学性质。我们开发了一个从头算模型，并与 X 射线衍射实验进行了基准测试，以探索这种行为变化的可能原因。我们研究了晶体的键合和电子性质、它们的局部环境，并考虑了用于结晶的溶剂的可能影响。
