Nucleophilicity/Electrophilicity Excess in Analyzing Molecular Electronics

Intramolecular electron transfer capability of all metal aromatic and anti-aromatic aluminum cluster compounds is studied in terms of density functional theory based global and local reactivity descriptors. This study will provide important inputs towards the fabrication of the material required for molecular electronics.Comment: 21 pages, 6 figures, 13 table

Quantum-classical correspondence of a field induced KAM-type transition: a QTM approach

A transition from regular to chaotic behaviour in the dynamics of a classical Henon-Heiles oscillator in the presence of an external field is shown to have a similar quantum signature when studied using the pertaining phase portraits and the associated Kolmogorov-Sinai-Lyapunov entropies obtained through the corresponding Bohmian trajectories

Chemical reactivity of the compressed noble gas atoms and their reactivity dynamics during collisions with protons

Attempts are made to gain insights into the effect of confinement of noble gas atoms on their various reactivity indices. Systems become harder, less polarizable and difficult to excite as the compression increases. Ionization also causes similar effects. A quantum fluid density functional technique is adopted in order to study the dynamics of reactivity parameters during a collision between protons and He atoms in different electronic states for various projectile velocities and impact parameters. Dynamical variants of the principles of maximum hardness, minimum polarizability and maximum entropy are found to be operative

Atomic and molecular properties from the density functional definition of electronegativity

Density-functional theory allows a systematic theoretical approach for quantifying electronegativity of atoms. Here I compare electrongegativities of elements form some popular definitions with the corresponding values within the density-functional frameowrk. I propose theree new formulae foe calculation of binding energy, electric dipole moment and molecular hardness. and have calculated values for several diatomic molecules using density-functional definition of electronegativiry. The values in teh first two cases are better than those obtained from any othere known prescription. I also report improved atomic-hardness values for several neutral atoms, and propose constancy of the ratio of ahardness and electronegativity values for atoms belonging to the same group in the periodic table

Bonding, aromaticity and reactivity patterns in some all-metal and non-metal clusters

Several sandwich-like metal clusters have been studied at the B3LYP/6-311 + G* level of theory. Bonding and reactivity have been analysed through various geometrical parameters and conceptual density functional theory based global reactivity descriptors. Aromaticity patterns have been understood in terms of the associated nucleus independent chemical shift values. Possibility of bond-stretch isomerism in some doped clusters is explored. Preferable sites for electrophilic and nucleophilic attacks have been identified using different local reactivity descriptors

Quantum analogue of the Kolmogorov-Arnold-Moser transition in the field induced barrier penetration in a quartic potential

Quantum signatures of the Kolmogorov-Arnold-Moser (KAM) transition from the regular to chaotic classical dynamics of a double-well oscillator in the presence of an external monochromatic field of different amplitudes are analysed in terms of the corresponding Bohmian trajectories. It is observed that the classical chaos generally enhances the quantum fluctuations, while the quantum nonclassical effects try to suppress classical stochasticity