DFT Study of Electronic Properties and Chemical Reactivity in copper cluster Hexaquis (mu2-Benzoate- O,O')-hexa-copper(I)

Authors

  • Jean Chavez Serrano Laboratory of Quantum Chemistry and New Materials for Technological Innovation, National University of San Marcos. Lima Peru
  • José Miguel Díaz Laboratory of Quantum Chemistry and New Materials for Technological Innovation, National University of San Marcos. Lima Peru
  • Rocio Valentín Laboratory of Quantum Chemistry and New Materials for Technological Innovation, National University of San Marcos. Lima Peru

DOI:

https://doi.org/10.21754/tecnia.v28i1.185

Keywords:

mof, DFT, hexakis

Abstract

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 and the base function 6-31G *.

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Published

2018-06-01

How to Cite

[1]
J. Chavez Serrano, J. M. Díaz, and R. Valentín, “DFT Study of Electronic Properties and Chemical Reactivity in copper cluster Hexaquis (mu2-Benzoate- O,O’)-hexa-copper(I)”, TEC, vol. 28, no. 1, pp. 27–36, Jun. 2018.

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Vol. 28 No. 1 (2018)

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