Desulfinylation of Prop-2-enesulfinic Acid: Experimental Results and Mechanistic Theoretical Analysis
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The syntheses and single crystal X-ray structural analysis of five novel hetero- and homometallic μ3-oxo trinuclear cluster with the formula [FeIII2MII(μ3-O)(μ-O2CCH3)6(4-Rpy)3] · x(4-Rpy) · y(CH3CN) where R ) Ph for 1(Fe2Mn),2(Fe2Fe), 3(Fe2Co), 4(Fe2Ni) a ...
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The calculated difference in the standard heat of formation Delta Delta H-f degrees(298.15) of n- and i-C4H3 center dot free radicals is 37.9 kJ mol(-1) for G3MP2B3 and 45.0 kJ mol(-1) for CCSD(T)-CBS (W 1 U) calculations, which seems to preclude the direc ...
Protonation of norbom-5-en-2-one gives 6-oxo-2-norbomyl cation (2) as most stable C7H9O+ cation. Quantum calculations at B3LYP/6-31G(d) level (gas phase, 1 atm, 25 degrees C) predict a C-s-structure for 2 that can be represented as an intramolecular pi-com ...
Geometry and energy of the reactant (UO2(OH2)(5)center dot Cl+), the transition state (UO2(OH2)(5)center dot center dot center dot Cl+ double dagger), and the product (UO2Cl(OH2)(4)center dot OH2+) of the title reaction have been computed with complete act ...
Many natural products of biological interest contain [6,5]- and [6,6]-spiroketal moieties that can adopt various configurations, benefiting or not from anomeric conformation stabilizing effects. The spiroketal fragments are often important for the biologic ...
The mechanism of the reaction between the complex [Re(OH)(CO)(3)(N2C2H4)] and azetidin-2-one or 3-formylamino-N-sulf onatoazetidin-2-one was investigated by using the B3LYP density functional theory methodology in conjunction with the PCM-UAHF model to tak ...
Reaction pathways during CO2 hydrogenation catalyzed by the Ru dihydride complex [Ru(dmpe)2H2] (dmpe=Me2PCH2CH2PMe2) have been studied by DFT calculations and by IR ...
We present a detailed study of proton dynamics in the hydrogen-bonded superprotonic conductor CsHSO(4) from first-principles molecular dynamics simulations, isolating the subtle interplay between the dynamics of the O-H chemical bonds, the O center dot cen ...
