Department of Chemistry, University of Eastern Finland, P.O. Box 111, FI-80101 Joensuu, Finland.
Chem Commun (Camb). 2011 Mar 28;47(12):3427-9. doi: 10.1039/c0cc05726f. Epub 2011 Feb 2.
A new type of concerted halogen bond-hydrogen bond interaction was found in the solid state structure of [RuI(2)(H(2)dcbpy)(CO)(2)]···I(2)···(MeOH)···I(2)···[RuI(2)(H(2)dcbpy)(CO)(2)]. The iodine atoms of the two I(2) molecules interact simultaneously with each other and with the OH group of methanol of crystallization. The interaction was characterized by single crystal X-ray measurements and by computational charge density analysis based on DFT calculations.
在[RuI2(H2dcbpy)(CO)2]···I2···(MeOH)···I2···[RuI2(H2dcbpy)(CO)2]的固态结构中发现了一种新型协同卤素键-氢键相互作用。两个 I2 分子的碘原子同时相互作用，并与结晶甲醇的 OH 基团相互作用。这种相互作用的特征是通过单晶 X 射线测量和基于 DFT 计算的计算电荷密度分析来确定的。
