Electronic structures and reaction dynamics of open-shell species.

This paper is published as part of a PCCP Themed Issue on: Electronic Structures and Reaction Dynamics of Open-shell Species

Effects of geometric and electronic structure on the finite temperature behavior

We report the equilibrium geometries and the electronic structures of Nan clusters in the size range of n =55–62 using density-functional method. An analysis of the evolutionary trends in their ground state geometries reveals that Na58 has a spherical shape which is driven by the closed-shell nature of the electronic structure. This structure shows a significant large network connected by short...

Photofragmentation of Gas-Phase Lanthanide Cyclopentadienyl Complexes: Experimental and Time-Dependent Excited-State Molecular Dynamics

Unimolecular gas-phase laser-photodissociation reaction mechanisms of open-shell lanthanide cyclopentadienyl complexes, Ln(Cp)3 and Ln(TMCp)3, are analyzed from experimental and computational perspectives. The most probable pathways for the photoreactions are inferred from photoionization time-of-flight mass spectrometry (PI-TOF-MS), which provides the sequence of reaction intermediates and the...

Singlet open-shell character of conjugated Kekulé molecules

We have studied the properties of singlet open-shell molecules that are designed, synthesized, and isolated by us. The molecules contain p-quinodimethane or cumulene structures in the middle of their skeletons, and also equip spindelocalizing moieties, phenalenyl, in the both ends for thermodynamic stabilization. Crystal structures and electronic spectra revealed that these conjugated Kekulé mo...

A crossed molecular beam study on the formation of hexenediynyl

Crossed molecular beams experiments have been utilized to investigate the reaction dynamics between two closed shell species, i.e. the reactions of tricarbon molecules, C3(X Sg ), with allene (H2CCCH2; X A1), and with methylacetylene (CH3CCH; X A1). Our investigations indicated that both these reactions featured characteristic threshold energies of 40–50 kJ mol . The reaction dynamics are indir...