Reductive lithiation of benzyl halides bearing aldehyde carbonyl groups followed by reaction with subsequently added electrophiles was successfully accomplished without affecting the carbonyl groups by taking advantage of short residence times in flow microreactors.

The structures of the mononuclear derivatives HMn(CO)n (n=4 and 3) are shown by density functional theory (B3LYP and PB86) to derive from octahedral HMn(CO)5 by losses of various combinations of carbonyl groups with relatively little change in the C-Mn-C angles involving the remaining carbonyl groups. The binuclear H2Mn2(CO)n structures are predicted to have bridging hydrogen atoms in preferenc...

Trinuclear cyclopentadienylniobium carbonyls are of interest since Cp3Nb3(CO)7 (Cp=eta5-C5H5) is a stable molecule having a unique face-bridging carbonyl group formally donating six electrons to the Nb3 triangle through one Nb-C sigma-bond and two orthogonal pi-bonds. In this connection, the molecules Cp3Nb3(CO)n (n=9, 8, 7, 6) have been examined by density functional theory. The saturated deri...

Carbonyl-carbonyl (C=O···C'=O') interactions are ubiquitous in both small and large molecular systems. This interaction involves delocalization of a lone pair (n) of a donor oxygen into the antibonding orbital (π*) of an acceptor carbonyl group. Analyses of high-resolution protein structures suggest that these carbonyl-carbonyl interactions prefer to occur in pairs, that is, one donor per accep...

In the crystal structure of the title compound, [Ru(2)(C(14)H(17)O)(2)(CO)(4)], each Ru(I) atom is connected to one end-on and two bridging carbonyl groups and one cyclo-penta-dienyl ring. The two Ru atoms are connected into binuclear complexes via two bridging carbonyl groups, forming four-membered rings which are located on centres of inversion. The Ru-Ru distance of 2.7483 (11) Å corresponds...

Protonation of the Ca ligands of the SR Ca-ATPase (SERCA1a) was studied by a combination of rapid scan FTIR spectroscopy and electrostatic calculations. With FTIR spectroscopy, we investigated the pH dependence of C1⁄4O bands of theCa-free phosphoenzyme (E2P) and obtained direct experimental evidence for the protonation of carboxyl groups uponCa release. At least three of the infrared signals f...