Stimulated by its success in both bioconjugation and surface modification, we studied the strain-promoted oxidation-controlled cycloalkyne-1,2-quinone cycloaddition (SPOCQ) in three ways. First, the second-order rate constants and activation parameters (ΔH⧧) were determined of various cyclooctynes reacting with 4-tert-butyl-1,2-quinone in a SPOCQ reaction, yielding values for ΔH⧧ of 4.5, 7.3, a...

The implementation of the reduced gradient following (RGF) method into the COLUMBUS quantum-chemical program system is reported using the newly developed analytic MR-CISD/AQCC gradient feature. By this combination a very useful tool has been developed for general searches of stationary points on ground- and excited-state energy surfaces. This procedure is applied to the S(0) surface of H(2)CO a...

The O((3)P) + C(2)H(4) reaction provides a crucial, initial understanding of hydrocarbon combustion. In this work, the lowest-lying triplet potential energy surface is extensively explored at the multiconfiguration self-consistent field (MCSCF) and MRMP2 levels with a preliminary surface crossing investigation; and in cases that additional dynamical correlation is necessary, MR-AQCC stationary ...

Abstract So-called respectively readings have posed serious challenges for theories of syntax and semantics. Sentences like George and Martha respectively denounced and were denounced by the governor (McCawley 1998) show that although the conjoined verbal expressions share the same syntactic subject, they do not predicate that subject in the same way; George (not Martha) denounced the governor,...