Evaluation of N-binding through N1, N2 or N3 of 4-R-1,2,3-Triazolate to [CuCO](+) Complexes

Author(s)

Franco, Mauricio P. ; Carvalho, Beatriz B. ; Ribeiro, Marcos A. ; Spada, Rene F. K.

• Document type: Journal article
• Source: CHEMISTRYSELECT; v. 7, n. 10, p. 5-pg., 2022-03-15.

Abstract

We computationally investigated eight 4-R-1,2,3-triazolates and their three possible N-binding modes. Optimization of the pre-ligands to verify NPA charges were done with M06-2X/def2-TZVPP. The complexes with [CuCO](+) were optimized with M06 L/def2-TZVPP and the electronic energies were improved with DLPNO-CCSD(T)/cc-pVTZ. Our calculations with pre-ligands indicated the NPA charge of N2 as less negative than N1 and N3 by at least similar to 0.100 e. Taking into account the complexes energies and vibrations, coordination via N2 is the most stable among all three nitrogens in gas-phase by at least, 8 kJ/mol and the vibrational analysis of the nu CO indicates linkage isomer N2 as the best electron density donor among the three linkage isomers. The results exhibit a fine-tuning of ligand donation properties that can be achieved by selecting different R groups in 4-R-1,2,3-triazoles. (AU)

• FAPESP's process: 19/07671-4 - Theoretical study of molecules in astrophysical environments
• Grantee: Rene Felipe Keidel Spada
• Support Opportunities: Regular Research Grants