A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, Quality Control of: 1,4,7-Triazacyclononane, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 4730-54-5, Name is 1,4,7-Triazacyclononane, molecular formula is C6H15N3. In a Article, authors is Muthu,once mentioned of 4730-54-5
The Fourier Transform infrared (FT-iR) and FT-Raman of N, N-diethyl-4-methylpiperazine-1-carboxamide (NND4MC) have been recorded and analyzed. The structure of the compound was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d, p) and 6-311G(d, p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-iR and FT-Raman spectra of the title molecule have been constructed. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. Stability of the molecule arising from hyperconjugative Interactions and charge delo-calization has been analyzed using natural bond orbital (NBO) analysis. The results show that electron density (ED) in the sigma* and pi * antibonding orbitals and second order delocalization energies (E2) confirm the occurrence of intramolecular charge transfer (iCT) within the molecule. The electronic dipole moment (lD) and the first hyperpolarizability (betatot) values of the investigated molecule were computed using Density Functional Theory (DFT/B3LYP) with 6-31G(d, p) and 6-311G(d, p) basis sets. The calculated results also show that the NND4MC molecule may have microscopy nonlinear optical (NLO) behavior with non zero values. Mulliken atomic charges of NND4MC were calculated. The 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GiAO) method and compared with experimental results. The UV-Vis spectrum of the compound was recorded. The theoretical electronic absorption spectra have been calculated by using CiS, TD-DFT methods. A study on the electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) were also performed.
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Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI