A theoretical investigation on the dual-mode photoswitching mechanism of some chiroptical systems
Article Abstract:
A theoretical study on the geometric and spectroscopic properties of these structures using the well-known semiempirical methods PM3 (parametric method 3) and ZINDO/S-CI (Zerner's intermediate neglect of differential overlap/spectroscopic-configuration interaction). The results reveal that there are two stable conformers very close in energy for each possible molecular helicity presenting a barrier of ~40 kcal/mol for bond rotation along the main molecular axis.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
User Contributions:
Comment about this article or add new information about this topic:
Transient nucleation: Computer simulation vs. theoretical inference
Article Abstract:
A new procedure is introduced to determine the three principal parameters that characterize homogeneous nucleation, namely the 'reduced moment,' the time lag, and the steady-state rate. The results of the new procedure, as interpreted by a provisional mode of analysis, reverse the assessment of the theories and provide, as well, a new method for determining the size of the critical nucleus.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
Comment about this article or add new information about this topic:
Distribution of hydrophobic ions and their counterions at an aqueous-liquid-liquid interface. A molecular dynamics investigation
Article Abstract:
The molecular dynamics study on the distribution of spherical hydrophobic ions and hydrophilic counterions at a water-'oil' surface, where 'oil' is modeled by chloroform is discussed. Also discussed are the implications of the results of the mechanism of assisted ion transfer.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Theoretical investigation of the nature of aluminum-containing species present in alkaline solution. Atomistic modeling of gibbsite: cation incorporation
- Abstracts: Ultrasonic investigations of hydrogels containing barium ferrite particles. DFT study on ferroelectricity of BaTiO3
- Abstracts: An FTIR study of zeolite theta-1. A theoretical investigation of the methylation of methylbenzenes and alkenes by halomethanes over acidic zeolites
- Abstracts: Thermal stability of the solidlike and liquidlike phases of (C60)(sub n) clusters. Reversible, band-gap-selective protonation of single-walled carbon nanotubes in solution
- Abstracts: Near field spectroscopic investigation of fluorescence quenching by charge carriers in pentacene-doped tetracene