[pi*] Orbital system of alternating phenyl and ethynyl groups: Measurements and calculations
Article Abstract:
The temporary anion state energies with [pi*] virtual orbital energies (VOEs) of a series of alternating phenyl-ethynyl compounds were studied by means of electron transmission microscopy. DFT calculations show that in the absence of scaling, HOMO-LUMO gaps are in substantial disagreement with the gas-phase data.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
A universal criterion of melting
Article Abstract:
Melting is analyzed dynamically as a problem of localization at a liquid-solid interface. A Lindermann-like criterion of melting is derived in terms of particular vibrational amplitudes, which turn out to equal a universal quotient (about one-tenth) of the molecular spacing, at the interface.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Spatial delocalization in para-H2 clusters. Higher-order virial coefficients of water models. Nanoscopic liquid bridges between chemically patterned atomistic walls
- Abstracts: Monte Carlo simulation of cisplatin molecule in aqueous solution. Grand canonical Monte Carlo simulation study on the catenation effect on hydrogen adsorption onto the interpenetrating metal-organic frameworks
- Abstracts: Generation of detectable singlet aryl cations by photodehalogenation of fluoroquinolones. Laser control of desorption through selective surface excitation
- Abstracts: Thermal stability and reactivity of metal halide filled single-walled carbon nanotubes. Hydrogen bonding pathways in human dihydroorotate dehydrogenase
- Abstracts: Ab initio prediction of tryptophan fluorescence quenching by protein electric field enabled electron transfer