A cooperative B(C6F5)3-and Cp*CoⅢ-catalyzed C-H bond activation for the synthesis of isoquinolin-3-ones from imines with diazo compounds has been developed.
A three-component C(sp2)-H bond addition across alkene and polari zed π-bonds wi th high stereoselectivity was repor ted for which Cp*CoⅢ catalysis was shown to be much more effect ive than Cp*RhⅢ.
Rh(Ⅲ)-catalyzed coupling of enaminones with alkynes leading to naphthalene have been investigated by DFT calculations through almost all possible pathways.
The nonadiabatic dynamics of keto isocytosine in the gas phase is investigated by the on-the-fly trajectory surface hopping method with two electronic-structure methods: SA-CASSCF and ADC(2).
On-the-fly trajectory-based nonadiabatic dynamics simulation becomes an important approach to study ultrafast photochemical and photophysical processes in recent years.
In present work,we proposed two generic electrostaticmultipole-based force fields for protein coarse-grained(CG)simulations,respectively,namely two-bead multipole force field(TMFF)and point-dipole-bas
The cooperation and competition of halogen bonding and hydrogen bonding have arisen recent interest in the formation of 2D self-assembled molecular arrays on solid surfaces.