9 research outputs found
Basis sets for the calculation of core-electron binding energies
Core-electron binding energies (CEBEs) computed within a !self-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the corresponding basis set for the element with the next highest nuclear charge (Z+1) provides basis sets that give CEBEs close to the basis set limit. This simple procedure provides relatively small basis sets that are well suited for calculations where the description of a core-ionised state is important, such as time-dependent density functional theory calculations of X-ray emission spectroscopy
Exceedingly Efficient Synthesis of (±)-Grandifloracin and Acylated Analogues
A highly
efficient regio- and stereoselective total synthesis of (±)-grandifloracin
via a tandem dearomative epoxidation/spontaneous Diels–Alder
cyclodimerization from salicylic acid in only four steps is reported.
The synthetic route allows for late-stage diversification of the core
structure to give ready access to analogues of this promising agent
against pancreatic cancer