Catalysts are substances that increase the reaction rate of a chemical reaction without being consumed in the process. 14508-49-7, Name is 2-Chloropyrazine, SMILES is ClC1=CN=CC=N1, belongs to Pyrazines compound. In a document, author is Miyamoto, Masaya, introduce the new discover, Formula: C4H3ClN2.
Surface-enhanced Raman scattering of M-2-pyrazine-M-2 (M = Cu, Ag, Au): Analysis by natural perturbation orbitals and density functional theory functional dependence
Here, we propose a new method to analyze various electronic properties of molecules based on natural perturbation orbitals (NPOs). We applied the proposed method to chemical enhancement of the surface-enhanced Raman scattering (SERS) intensity of M-2-pyrazine-M-2 (M = Cu, Ag, Au) complexes. The SERS intensity can be effectively decomposed into the contributions of four NPO pairs (1 sigma-1 sigma*, 2 sigma-2 sigma*, 1 pi-1 pi*, and 2 pi-2 pi*), so NPO analysis makes the SERS intensity much easier to understand than by conventional canonical molecular orbitals. Moreover, we analyzed the dependence of the density functional theory functional on the SERS intensity. For the Ag-2-pyrazine-Ag-2 complex, the BP86 functional overestimates the Raman intensity by about 23 times compared with coupled-cluster singles and doubles level of theory, while the CAM-B3LYP functional gives moderately accurate values. This overestimation arises from the inaccuracy of the energy derivative along the normal vibrational mode.
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 14508-49-7 is helpful to your research. Formula: C4H3ClN2.