The Metal-Organic Frameworks M-MOF-74 (M=Mg, Co or Mn) were investigated through Density Functional Theory calculations. Structural parameters and band gap energies were determined in agreement with experimental data, with errors under 2%. The methods Electron Localization Function and Quantum Theory of Atoms in Molecules were applied to the analyses of the electronic density topology of the three solids. These methodologies indicated that the bonds between the metallic cations and the oxygen atoms are predominantly ionic while the other ones are predominantly covalent. Furthermore, non-conventional hydrogen bonds were identified to Mg-MOF-74 and Co-MOF-74, which were not observed to Mn-MOF-74.

通过密度泛函理论计算研究了金属有机骨架M-MOF-74（M = Mg，Co或Mn）。确定的结构参数和带隙能与实验数据一致，误差在2％以下。分子中电子的原子定位功能和原子量子理论方法被用于分析这三种固体的电子密度拓扑。这些方法表明，金属阳离子和氧原子之间的键主要是离子键，而其他键主要是共价键。此外，Mg-MOF-74和Co-MOF-74鉴定出非常规氢键，而Mn-MOF-74则未观察到。