Application of 89-01-0, Catalysts allow a reaction to proceed via a pathway that has a lower activation energy than the uncatalyzed reaction. 89-01-0, Name is Pyrazine-2,3-dicarboxylic acid, SMILES is O=C(C1=NC=CN=C1C(O)=O)O, belongs to Pyrazines compound. In a article, author is Contreras-Torres, Flavio F., introduce new discover of the category.
Dispersion-Corrected Density Functional Theory Study of the Noncovalent Complexes Formed with Imidazo[1,2-a]pyrazines Adsorbed onto Silver Clusters
Imidazo[1,2-a]pyrazines are cyclic amidine type compounds composed of alpha-amino acid residues. A full structural identification of these molecules constitutes an analytical challenge, especially when imidazo, [1, 2-a] pyrazines are obtained from physical processes (e.g., sublimation and pyrolysis of amino acids). A valuable source of molecular inforination can be obtained from absorption spectroscopies and related techniques encoinpassing the use of metallic substrates. The aim of this study is to provide new knowledge and insights into the noncovalent intermolecular interactions between imidazo[1,2-a]pyrazines and two Ag-n (n = 4 and 20) clusters using density functional theory (DFT) methods. Semiempirical DFT dispersion (DFT-D) corrections were addressed using Grimme’s dispersion (GD2) and Austin- Petersson Frisch (APF) functionals in conjunction with the 6-31+G(d,p) + LANL2DZ mixed basis set. These DFT-D methods describe strong interactions; besides, in all cases, the APF dispersion (APF-D) energies of interaction appear to be consistently overestimated. In comparison with B3LYP calculations, the mean values for the difference in the energies of interaction calculated are 2.25 (GD2) and 6.24 (APF-D) kcal mol(-1) for Ag-4(-) molecules, and 2.30 (GD2) land 8.53 (APF-D) kcal mol(-1) for Ag-20-molecules. The effect of applying GD2 and APF-D corrections to the noncovalent complexes is nuanced in the intermolecular distances calculated, mainly in the Ag center dot center dot center dot N(amidine) bonding, which appears to play the most important role for the adsorptive process. Selective enhancement and considerable red shifts for Raman vibrations suggest strong interactions, whereas a charge redistribution involving the metallic substrate and the absorbate leads to a significant rearrangement of frontier molecular orbitals mainly in the Ag-20-molecule complexes. Finally, time-dependent DFT calculations were carried out to access the orbital contributions to each of the transitions observed in the absorption spectrum. The corresponding UV-vis spectra involve transitions in the visible region at around 400 and 550 nm for the Ag-4-molecule and the Ag-20-molecule complexes, respectively.
Application of 89-01-0, Consequently, the presence of a catalyst will permit a system to reach equilibrium more quickly, but it has no effect on the position of the equilibrium as reflected in the value of its equilibrium constant.I hope my blog about 89-01-0 is helpful to your research.