MOFs (Metal-Organic Frameworks), are a new class of hybrid microporous materials defined as extended networks, formed by metal ions joined by covalent bonds coordinated with polyfunctional organic ligands, forming structures in 1D, 2D and 3D. This computational study evaluates the electronic properties and chemical reactivity of a section of the metal-organic network (MOFs) for copper with carboxylate ligands (benzoate) reported in the Cambridge Structural Database (CSD) called hexaquis copper cluster (m2-Benzoate). O, O ') - hexacobre (I), in order to explain the behavior of the active sites present in its structure. The calculation was made with the program Q-Chem 4.0, which is used for accurate predictions of molecular structures, reactivities and vibrational, electronic and NMR spectra, using the graphical interface of Spartan 14 version 1.1.4 and the hybrid density functional B3LYP ...

MOFs (Metal-Organic Frameworks), are a new class of hybrid microporous materials defined as extended networks, formed by metal ions joined by covalent bonds coordinated with polyfunctional organic ligands, forming structures in 1D, 2D and 3D. This computational study evaluates the electronic properties and chemical reactivity of a section of the metal-organic network (MOFs) for copper with carboxylate ligands (benzoate) reported in the Cambridge Structural Database (CSD) called hexaquis copper cluster (m2-Benzoate). O, O ') - hexacobre (I), in order to explain the behavior of the active sites present in its structure. The calculation was made with the program Q-Chem 4.0, which is used for accurate predictions of molecular structures, reactivities and vibrational, electronic and NMR spectra, using the graphical interface of Spartan 14 version 1.1.4 and the hybrid density functional B3LYP ...

Los MOFs (Metal-Organic Frameworks), son una nueva clase de materiales híbridos microporosos definidos como redes extendidas, conformados por iones metálicos unidos mediante enlaces covalentes coordinados con ligandos orgánicos polifuncionales, formando estructuras en 1D, 2D y 3D. Este estudio computacional evalúa las propiedades electrónicas y reactividad química de una sección de la red metal-orgánico (MOFs) para el cobre con ligandos carboxilato (benzoato) reportado en la Cambridge Structural Database (CSD) denominado clúster de cobre hexaquis (m2-Benzoato-O,O')-hexacobre(I), con el fin de explicar el comportamiento de los sitios activos presentes en su estructura. El cálculo se realizó con el programa Q-Chem 4.0, el cual es utilizado para predicciones precisas de estructuras moleculares, reactividades y espectros vibratorios, electrónicos y de RMN, utilizando la interfaz ...