Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies

While the attempts currently in progress in several groups for the rigorous inclusion of dispersion interactions in density functional theory (DFT) calculations mature and evolve into practical methodology, we contribute to the debate on the applicability of current functionals to the calculation of weak interaction with a systematic investigation of a few, typical, weakly bound systems. We have used both pure DFT and a hybrid approach in which the total interaction energy is partitioned into two parts: (a) the dispersion energy which, in a first approximation is the contribution due to intermonomer correlations and (b) all other interactions. The first component is accurately obtained at all distances of interest by means of a well-known damped multipolar expansion of the dispersion energy while for the second component different approximations will be evaluated. The need to avoid double counting a fraction of the correlation energy when using the hybrid approach and the choice of the appropriate functio...

Towards extending the applicability of density functional theory to weakly bound systems

Selective alkane transformations via radicals and radical cations: insights into the activation step from experiment and theory.

The structure of microsolvated benzene derivatives and the role of aromatic substituents.

Silicon chemical vapor deposition one step at a time: fundamental studies of silicon hydride chemistry

Observation of the infrared spectra of the NH2-stretching vibration modes of anilineArn (n = 1, 2) clusters in a supersonic jet using REMPI

The infrared depletion spectrum of the aniline dimer, formed in a supersonic jet, has been recorded in the N−H stretch region by combining infrared laser excitation and resonant two-photon ionization/time-of-flight mass spectrometry. Only two bands have been found at 3394.0 and 3465.9 cm-1 (±0.5 cm-1) in the region 3130−3530 cm-1. These are red-shifted by 27.8 and 42.3 cm-1 from the symmetric and asymmetric NH stretching vibrations of the aniline monomer, respectively. A configuration with mutual NH2···π bonds and phenyl groups stacked in parallel is suggested for the ground-state aniline dimer.

Infrared Depletion Spectroscopy of the Aniline Dimer

Infrared depletion spectroscopy of aniline-nh3 and aniline-nh3+ clusters in a supersonic jet

Infrared spectroscopy of aniline-X (X = N2, CH4, CHF3, CO) clusters and their corresponding cluster cations in the NH2-stretching vibration region

Rate constant measurements for reactions of SiH3 with O2, NO and NO2 using time-resolved infrared diode laser spectroscopy

Ko-ichi Sugawara

Papers

Observation of the infrared spectra of the NH2-stretching vibration modes of anilineArn (n = 1, 2) clusters in a supersonic jet using REMPI

Infrared Depletion Spectroscopy of the Aniline Dimer

Infrared depletion spectroscopy of aniline-nh3 and aniline-nh3+ clusters in a supersonic jet

Infrared spectroscopy of aniline-X (X = N2, CH4, CHF3, CO) clusters and their corresponding cluster cations in the NH2-stretching vibration region

Rate constant measurements for reactions of SiH3 with O2, NO and NO2 using time-resolved infrared diode laser spectroscopy