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Chemo-enzymatic cascade processes are invaluable due to their ability to rapidly construct high-value products from available feedstock chemicals. However, they have proven to be challenging because of the mutual inactivation of both catalysts. 499-40-1, Name is (2R,3S,4R,5R)-2,3,4,5-Tetrahydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal, molecular formula is C12H22O11. In a Article,once mentioned of 499-40-1, Reference of 499-40-1
Trinuclear Cr(ii) complex [Cr3(dpa)4Cl2] 1 (Hdpa = dipyridylamine) has two Cr-Cr double bonds linked with each other. DMRG-CASPT2 calculations reproduced its symmetrical structure. The Cr-Cr effective bond order (EBO) was evaluated to be only 0.59 based on the density matrix based on localized orbitals from DMRG-CASSCF orbitals. The CASCI calculations showed a significantly large alpha-spin population on the terminal Cr atoms as expected but a significantly large beta-spin population on the central Cr atom against expectations. The very small EBO and the presence of a large beta-spin population are not consistent with the simple understanding that 1 has two Cr-Cr double bonds and a quintet ground state, which requests correct understanding of 1 from the viewpoint of chemical bond theory. Comparison of 1 with the allene molecule and allyl radical disclosed that the linked Cr-Cr bonds of 1 resembled the C-C bond of the allyl radical but completely differed from the linked C-C double bonds of allene despite the similar molecular structure. Its N3 analogue [Cr3(dpa)4(N3)2] 2 has non-symmetrical structure with shorter Cr1-Cr2 and longer Cr2-Cr3 bonds unlike 1, indicating that 2 is a valence tautomer of 1. DMRG-CASPT2 could reproduce its non-symmetrical structure but DFT/B3PW91 could not. In 2, the EBO is 0.95 for the shorter Cr1-Cr2 bond and 0.47 for the longer Cr2-Cr3 one. The terminal Cr3 has a very large alpha spin population, and the other terminal Cr1 has a somewhat large alpha spin population, but the central Cr2 has a considerably large beta spin population. These results indicate that the Cr1-Cr2 bond conjugates with the Cr2-Cr3 bond, which is inconsistent with the simple understanding that 2 has a quadruple bond between Cr1 and Cr2 and no bond between Cr2 and Cr3. The symmetrical structure has a stronger Cr-X coordinate bond (X = Cl or N3) but less stable Cr3 core than does the non-symmetrical one. The relative stabilities of the symmetrical and the non-symmetrical structures are determined by the balance between stabilization energies from the Cr3 core and the Cr-X coordinate bond. All these findings show that electronic structures and Cr-Cr bonds of 1 and 2 are interesting from the viewpoint of molecular science.
I hope this article can help some friends in scientific research. I am very proud of our efforts over the past few months and hope to 499-40-1, help many people in the next few years., Application of 499-40-1
Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics