8 research outputs found
Inter-cluster reactivity of Metallo-aromatic and anti-aromatic Compounds and Their Applications in Molecular Electronics: A Theoretical Investigation
Full text linkLocal reactivity descriptors such as the condensed local softness and Fukui
function have been employed to investigate the inter-cluster reactivity of the
metallo-aromatic (Al4Li- and Al4Na-) and anti-aromatic (Al4Li4 and Al4Na4)
compounds. We use the concept of group softness and group Fukui function to
study the strength of the nucleophilicity of the Al4 unit in these compounds.
Our analysis shows that the trend of nucleophilicity of the Al4 unit in the
above clusters is as follows;
Al4Li- > Al4Na- > Al4Li4 > Al4Na 4
For the first time we have used the reactivity descriptors to show that these
clusters can act as electron donating systems and thus can be used as a
molecular cathode.Comment: 23 pages, 1 figure and 1 table of conten
Studies on Two- and Three-Dimensional π-Conjugated Systems with Unique Structures and Properties
No full textNucleus independent chemical shifts and side dependent aromaticity of phospholes and their anionic silicon counterparts
No full textCharacterization of Local Aromaticity in Polycyclic Conjugated Hydrocarbons Based on Anisotropy of π-Electron Density
No full textSeparation of the Energetic and Geometric Contributions to Aromaticity. 2. Analysis of the Aromatic Character of Benzene Rings in Their Various Topological Environments in the Benzenoid Hydrocarbons. Crystal and Molecular Structure of Coronene
No full text
