†Department of Chemistry, University of Bergen, Allégaten 41, N-5007 Bergen, Norway.
‡Inorganic Computational Chemistry Group, Department of Chemistry, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, Great Britain.
J Chem Inf Model. 2015 Jun 22;55(6):1282-90. doi: 10.1021/acs.jcim.5b00098. Epub 2015 May 22.
The ligand field molecular mechanics (LFMM) method for transition-metal complexes has been integrated in Tinker, an easily available and popular molecular modeling software package. The capability to calculate LFMM potentials has been provided by extending the functional forms of the Tinker package as well as by integrating routines for calculating the ligand field stabilization energy (LFSE), which is central to LFMM. The capabilities of the implementation are illustrated by both static calculations on the two spin states of Fe(NH3)6 and on Cu(NH3)m (m = 4, 5, 6) and dynamic (LFMD) simulations of an FeN6-type spin-crossover compound. In addition to showing that results obtained with the Tinker-LFMM implementation are consistent with those of experiment and other computational methods and programs, we note that whereas LFMM is able to handle the conventional tetragonal Jahn-Teller distortion of the bond distances in Cu(NH3)6, the LFSE term is also necessary in order to obtain even qualitatively correct coordination geometries for the two lower-coordinate copper complexes.
已经将用于过渡金属配合物的配体场分子力学 (LFMM) 方法集成到 Tinker 中，Tinker 是一种易于获得和流行的分子建模软件包。通过扩展 Tinker 包的功能形式以及集成用于计算配体场稳定能 (LFSE) 的例程，提供了计算 LFMM 势能的功能，LFSE 是 LFMM 的核心。该实现的功能通过静态计算 Fe(NH3)6 的两种自旋态和 Cu(NH3)m (m = 4,5,6) 的动态 (LFMD) 模拟来展示，其中 m 为配体的数量。除了表明与实验和其他计算方法和程序的结果一致外，我们还注意到，尽管 LFMM 能够处理 Cu(NH3)6 中常规的四方 Jahn-Teller 键距畸变，但为了获得两个较低配位的铜配合物的配位几何形状甚至定性正确，也需要 LFSE 项。
