Franco, Mauricio P. published the artcileEvaluation of N-binding through N1, N2 or N3 of 4-R-1,2,3-Triazolate to [CuCO]+ Complexes, Product Details of C2H2N4O2, the publication is ChemistrySelect (2022), 7(10), e202104006, database is CAplus.
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.
ChemistrySelect published new progress about 14544-45-7. 14544-45-7 belongs to triazoles, auxiliary class Triazoles, name is 5-Nitro-1H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Product Details of C2H2N4O2.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics