Vibrational Spectra of Tetracyanoethylene

Vibrational analysis of the inelastic neutron ascattering spectra of electron donor–acceptor complexes. II. Tetracyanoethylene–perylene by electronic structure calculations

The vibrational spectra of the electron donor–acceptor complex, tetracyanoethylene–perylene were measured at 4 K by inelastic neutron scattering (INS) using the filter analyzer neutron spectrometer (FANS) and at 20 K using the TOSCA instrument. A direct comparison of the measured spectrum was made to density functional calculations using the B3LYP/6-31G** treatment for the isolated complex, the...

Vibrational spectra in glasses

The findings of X-ray and neutron scattering experiments on amorphous systems are interpreted within the framework of the theory of Euclidean random matrices. This allows to take into account the topological nature of the disorder, a key ingredient which strongly affects the vibrational spectra of those systems. We present a resummation scheme for a perturbative expansion in the inverse particl...

Simulations of Protein Vibrational Spectra

Structural and vibrational characterization of tetracyanoethylene-hexamethylbenzene as a function of pressure.

The neutron powder diffraction and inelastic neutron scattering (INS) spectra of the electron donor-acceptor complex, tetracyanoethylene-hexamethylbenzene have been studied as a function of pressure to 0.414 GPa. Using the PW91 and PBE density functional theories, the unit cell vectors were calculated as a function of pressure and are compared to those experimentally obtained from the diffracti...

Theoretical Studies of the Vibrational Spectra and Molecular Structures of Dosulepin and Doxepin

Dosulepin and doxepin are tricyclic antidepressants. The molecular geometries, harmonic vibrational frequencies, quantum chemical parameters and thermodynamic properties of dosulepin and doxepin were calculated by Generalized Gradient Approximation methods developed by Perdew and Wang (GGA-PW91) and Becke-Lee-Yang-Parr (GGA-BLYP) in the gas phase and solution media. The local reactivity of thes...