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Catalytic Carbon−Halogen Bond Activation: Trends in Reactivity, Selectivity,...
We have theoretically studied the oxidative addition of all halomethanes CH3X (with X = F, Cl, Br, I, At) to Pd and PdCl-, using both nonrelativistic and... -
r37980778c78--c1d6a9047178356b3e989265a5a7bd10
Toward resolving the current controversy regarding the validity of the α-effect, we have examined the reactions of Y-substituted phenyl methanesulfonates 1a−1l with HOO−, OH−,... -
r37980778c78--84cbd55d4bafea447c7e7594d8a0abbc
We measured sensitive real-time change of low-chlorinated (Cl1−Cl3) benzenes in gas phase from heated model and real solid samples using the recently developed vacuum... -
Computational Study on the Aminolysis of β-Hydroxy-α,β-Unsaturated Ester via ...
The possible mechanisms of the aminolysis of N-methyl-3-(methoxycarbonyl)-4-hydroxy-2-pyridone (β-hydroxy-α,β-unsaturated ester) with dimethylamine are investigated at the... -
r37980778c78--326aaff888636c7434ed491735c71225
Three possible mechanisms (zwitterionic, neutral stepwise, and neutral concerted) of the ring-opening reaction of 2-benzoxazolinone (BO) upon aminolysis with methylamine were... -
r37980778c78--a12e8d3c5728f1be29f5a222ccde2599
We report an ab initio study of the identity carbon-to-carbon proton-transfer NCCH2Y + NCCHY- ⇄ NCCHY- + NCCH2Y in the gas phase, where Y = H, CHCH2, CHO, CHS, CN, NO, and... -
r37980778c78--f465ca0672f8e3cf466a930c1c90805c
Nitric oxide dimerization in gas phase and aromatic hosts (benzene) has been investigated with ab initio quantum mechanics. Using the (RO)MP2-aug-cc-pVDZ method, the computed...
