《Evaluation of N-binding through N1, N2 or N3 of 4-R-1,2,3-Triazolate to [CuCO]+ Complexes》 was written by Franco, Mauricio P.; Carvalho, Beatriz B.; Ribeiro, Marcos A.; Spada, Rene F. K.. Electric Literature of C2H3N3This research focused ontriazole copper complex isomer substituent effect. The article conveys some information:
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 neg. than N1 and N3 by at least ∼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 anal. of the νCO indicates linkage isomer N2 as the best electron d. 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. In the experiment, the researchers used 1H-1,2,3-Triazole(cas: 288-36-8Electric Literature of C2H3N3)
1H-1,2,3-Triazole(cas: 288-36-8) belongs to triazoles. Triazoles are an important group of nitrogen-containing five-membered heterocyclic scaffolds. Triazoles are core structures of several drugs and pharmaceutical agents. Triazole derivatives possess antimicrobial, antiparasitic, antidiabetic, analgesic, and anti-inflammatory properties Electric Literature of C2H3N3
Referemce:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics