INQUIMAE, Departamento de Química Inorgánica, Analítica y Química Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellón II, Ciudad Universitaria, C1428EHA Buenos Aires, Argentina.
J Comput Chem. 2013 Jun 5;34(15):1283-90. doi: 10.1002/jcc.23254. Epub 2013 Feb 22.
A classical molecular mechanics force field, able to simulate coordination polymers (CP) based on ruthenium carboxylates (Ru2 (O2CReq )4 Lax) (eq = equatorial group containing aliphatic chains, Lax = axial ligand), has been developed. New parameters extracted from experimental data and quantum calculations on short aliphatic chains model systems were included in the generalized AMBER force field. The proposed parametrization was evaluated using model systems with known structure, containing either short or long aliphatic chains; experimental results were reproduced satisfactorily. This modified force field, although in a preliminary stage, could then be applied to long chain liquid crystalline compounds. The resulting atomistic simulations allowed assessing the relative influence of the factors determining the CP conformation, determinant for the physical properties of these materials.
已经开发出一种能够模拟基于钌羧酸酯（Ru2（O2CReq）4Lax）（eq=含脂肪链的赤道基团，Lax=轴向配体）的配位聚合物（CP）的经典分子力学力场。从短脂肪链模型系统的实验数据和量子计算中提取的新参数被包含在广义 AMBER 力场中。所提出的参数化使用具有已知结构的模型系统进行了评估，这些模型系统含有短链或长链；实验结果得到了令人满意的再现。虽然这种改进的力场处于初步阶段，但它可以应用于长链液晶化合物。由此产生的原子模拟允许评估决定 CP 构象的因素的相对影响，这对这些材料的物理性质具有决定性。
