The quantum mechanical description of many-electron dynamics in molecules driven by short laser pulses is at the heart of theoretical attochemistry. In addition to the formidable time-dependent electronic structure problem, the field faces the challenge that nuclear motion, ideally also treated quantum mechanically, may not be negligible, but scales enormously in effort. As a consequence, most first-principles calculations on ultrafast electron dynamics in molecules are done within the fixed-nuclear approximation.
View Article and Find Full Text PDFThe oxidation power of the cyanocarbon TCNQ (tetracyano-quinodimethane) can be significantly increased to approximately = +0.9 V CpFe by coordination of up to four equivalents of the strong fluorinated Lewis acid B(CF), resulting in a highly reactive but easy-to-use oxidation system. Thianthrene and tris(4-bromophenyl)amine were oxidized to the corresponding radical cations.
View Article and Find Full Text PDF