Reaction thermodynamics and potential energy surfaces are calculated using density
functional theory to investigate the mechanism of the reductive cleavage of the N− O bond …

B3LYP/6-31G (d) density functional theory has been used to study Diels− Alder reactions of
cyclopentadiene with α, β-unsaturated aldehydes and ketones organocatalyzed by …

A rationale for regioselection in phosphine-promoted annulations of acrylates, imines, and
aldehydes with allenoates has been developed using computation at the B3LYP/6-31G (d) …

A simple, yet powerful wave function manipulation method was introduced utilizing a
generalized ionic fragment approach that allows for systematic mapping of the wave function …

Abstract 59Co chemical shifts were computed at the GIAO‐B3LYP level for [Co (CN) 6]
3−,[Co (H2O) 6] 3+,[Co (NH3) 6] 3+, and [Co (CO) 4]− in water. The aqueous solutions were …

An organocatalytic asymmetric α-alkylation of aldehydes has recently been shown to
provide cyclic aldehydes in high yields and enantioselectivities upon treating substituted …

Tetrathiatriarylmethyl (TAM) radicals are commonly used as oximetry probes for electron
paramagnetic resonance imaging applications. In this study, the electronic properties and …

Difluorinated alkenoate ethyl 3, 3-difluoro-2-(N, N-diethylcarbamoyloxy)-2-propenoate
reacts rapidly and in high yield with furan and a range of substituted furans in the presence …

The reactive 1, 2-didehydroazepine (cyclic ketenimine) intermediates produced upon
photolysis of phenyl azide, 3-hydroxyphenyl azide, 3-methoxyphenyl azide, and 3 …

Abstract Derivatives of 9‐(1, 3‐dithiol‐2‐ylidene) fluorene (9) and 9‐(1, 3‐dithiol‐2‐ylidene)
thioxanthene (10) have been synthesised using Horner–Wadsworth–Emmons reactions of …