The route by which gas-phase molecules in hydrocarbon flames form condensed-phase
carbonaceous nanoparticles (incipient soot) is reviewed. These products of incomplete …

The intra-and intermolecular chemistry of phenylnitrene (PhN), its singlet− triplet energy
separation, and its electronic spectra are interpreted with the aid of ab initio molecular orbital …

Carbene Chemistry Page 1 Page 2 Carbene Chemistry FROM FLEETING
INTERMEDIATES TO POWERFUL REAGENTS Edited by Guy Bertrand Page 3 ISBN 0-203-91092-3 …

The electronic configuration of the molecule is the foundation of its structure and reactivity.
The spin state is one of the key characteristics arising from the ordering of electrons within …

The rearrangement of singlet phenylnitrene (1a) to 1-azacyclohepta-1, 2, 4, 6-tetraene (3a)
has been studied computationally, using the CASSCF and CASPT2N methods in …

The Bergman-type cyclizations of parent, 2, 3-dimethyl, and monocyclic (ring sizes= 7− 12)
enediynes were studied in detail at the Becke− Lee− Yang− Parr (BLYP) density functional …

Reaction coordinates are computed for the Bergman cyclizations of hex-3-en-1, 5-diyne and
neutral and protonated 3-azahex-3-en-1, 5-diyne at various levels of correlated electronic …

Heavy‐atom tunneling limits the lifetime and observability of bicyclo [4.1. 0] hepta‐2, 4, 6‐
triene, a key intermediate in the rearrangement of phenylcarbene. Bicyclo [4.1. 0] hepta‐2, 4 …

Over the past decade we chemists have witnessed a tremendous increase in our capability
to carry out quantum chemical calculations of a size that could hardly have been imagined …

Thermodynamic stabilities of 92 carbenes, singlets and triplets, have been evaluated on the
basis of hydrogenation enthalpies calculated at the G3MP2 level. The carbenes include …