Structure of the [Zr(H)(PMe3)2Cp2]+ cation of (105a). For clarity, only the ZrH hydrogen atom is shown. Read more View chapterExplore book Synthetic Methods V – Organocatalysis S. Kotani, M. Nakajima, in Comprehensive Chirality, 2012 6.21.3 Mechanistic Scope of the Chlorination ...
Consistent with the enzymatic properties of this molecule, X-ray crystallography revealed that this enzyme has a typical GT-B fold-type structure containing a set of residues that are responsible for its SN2-like catalysis. Site-directed mutagenesis and molecular docking analyses...
MM2 minimized structures generally closely reproduced the observed crystal structures when the crystal structure coordinates were used as the initial structures for minimizations. Alternative structures were also modeled, and the total energies of several possible structures were compared. The macrobicycles ...
While the methods for Lewis genotyping previously reported were simple, it happened occasionally that the PCR amplification using sn5 and sn2 primers (Nishihara et al., 1994; Yazawa et al., 1995) was incomplete to obtain the 1.4-kbp fragment of Fuc-TIII which was necessary for the analyses ...
57 for χ InCl3≥ 0.50 (Fig. 3). Chlorostannates(II) were reported to contain [SnCl3]−, equilibrated with [Sn2Cl5]− at χ SnCl2 > 0.50 (Eqs. 9, 10), which is in agreement with one sharp change in Lewis acidity, from AN = ca. 18 at χ SnCl2 < 0.50 to AN = ca. 76...
A similar structure was found by us for the heavier homoloeues Ge2(NHC)2 and Sn2(NHC)2. Theoretical studies suggest that the NHC→E2←NHC donation in both these compexes is into the vacant in-plane 1π_u and 1π_g valence orbitals of E2 in the excited (1)1A? state which yields ...
This approach is known as the structure-correlation method. It was applied to analyse different reactions such as the nucleophilic addition to a carbonyl group, nucleophilic substitution at tetrahedral coordinated atoms (SN1 and SN2 reactions); electrocyclic ring closure of polyenes and other chemical...
Activation Strain Analysis of SN2 Reactions at C, N, O, and F centers. J. Phys. Chem. A 2017, 121, 885–891. [CrossRef] [PubMed] 17. George, J.; Dronskowski, R. Tetrel Bonds in Infinite Molecular Chains by Electronic Structure Theory and Their Role for Crystal Stabilization. J. ...
In the latter study, the germanium arsanes were also analysed and the GeCl4 arrangement was found in the crystal structure where the germanium centre is additionally involved in the interaction with two arsenic atoms; thus, it may be considered as the hexacoordinated centre. This is why the ...
To elucidate the inhibitory mechanism, it is necessary to determine and synthesize the minimum structure of the carbohydrate ligand; however, synthesis of the Lea tandem repeat has not been reported. We have recently developed and reported a new synthetic strategy for core 2 decasaccharide with ...