Catalysts are substances that increase the reaction rate of a chemical reaction without being consumed in the process. 62-57-7, Name is H-Aib-OH, SMILES is CC(C(O)=O)(C)N, belongs to amides-buliding-blocks compound. In a document, author is Li, Yang, introduce the new discover, Quality Control of H-Aib-OH.
Ab initio study of spectroscopic properties at anharmonic force fields of LiNH2
This work presents a systematic investigation of the spectroscopic properties at anharmonic force fields of ground electronic state (X similar to 1A1) of LiNH2, which are calculated using second-order Moller-Plesset perturbation theory (MP2) and density functional theory (DFT) with hybrid GGA and meta-hybrid GGA (M06-2X) exchange-correlation functional. Two high angular momentum basis sets of 6-311+g (2d, p) and 6-311++g (3df, 2pd) are used. The equilibrium geometries, ground-state rotational constants, harmonic frequencies, and quartic and sextic centrifugal distortion constants of LiNH2 are calculated and compared with corresponding experimental or theoretical data. The predicted accuracy of the calculated constants has been confirmed by analyzing the deviations with respect to experiment. In addition, the anharmonic constants, vibration-rotation interaction constants, force constants, and Coriolis coupling constants of LiNH2 are firstly obtained. The infrared spectrum is predicted and together with the first prediction on the higher-order anharmonic constants contributes to a better understanding of the vibrational and rotational characteristics of LiNH2, thus revealing its internal structure.
The proportionality constant is the rate constant for the particular unimolecular reaction. the reaction rate is directly proportional to the concentration of the reactant. I hope my blog about 62-57-7 is helpful to your research. Quality Control of H-Aib-OH.