A survey of different computational approaches to compute thermochemical properties and, in particular, transition temperatures (T_1/2) in spin-crossover (SCO) systems are presented. Asides from the possibility of computing accurate values, this work centers its efforts in the use of computational tools to explain trends in different families of SCO molecules. Understanding the impact that chemical modifications (both electronic and steric) have over the ligand-field around the metal center is key in rationalizing the observed trends in T_1/2. By using concepts from molecular orbital theory combined with the results from the calculations, a simple yet, accurate depiction of the shift in T_1/2 can be outlined. Therefore, the presented results allow for a rational design of new SCO systems with tailored properties.

介绍了对计算热化学性质，尤其是自旋交联（SCO）系统中的转变温度（T _1/2）的不同计算方法的概述。除了计算准确值的可能性外，这项工作还集中在使用计算工具来解释SCO分子不同家族的趋势上。理解化学修饰（电子的和空间的）对金属中心周围的配体场的影响是合理化T _1/2中观察到的趋势的关键。通过使用分子轨道理论的概念与计算结果相结合，可以简单，准确地描述T _1/2的位移可以概述。因此，提出的结果允许合理设计具有定制属性的新SCO系统。