Search results for "Bond order"

The nature of the chemical bond in (CH3)3N-BCl3 and (CH3)3N-AlCl3

1994

Pattern-recognising Polymer Adsorption on Structured Surfaces: Gaussian Polymers vs. Freely Jointed Chains

2014

Abstract Selective adsorption of homopolymers is exploited as a model for pattern recognition. To this end the strong adsorption regime of Gaussian polymers adsorbed on a regularly structured surface is investigated for square and triangular lattices within a discrete Edwards model. The equilibrium behaviour of the specific heat, the gyration tensor and the (nematic) bond order tensor are analysed and compared to the properties for adsorbed freely jointed polymer chains.

Population analysis of pair densities. A study on cyclic systems

2000

Abstract Pair population analysis seems a reliable method for evaluating atomic valency states and bond orders from the MO wavefunction of molecular systems. A test on some cyclic organic systems was performed. The results confirm the capability of the method to provide a correct description of the molecules in terms of simple VB approach.

Probing the Extremes of Covalency in M-Al bonds: Lithium and Zinc Aluminyl Compounds.

2022

Synthetic routes to lithium, magnesium, and zinc aluminyl complexes are reported, allowing for the first structural characterization of an unsupported lithium-aluminium bond. Crystallographic and quantum-chemical studies are consistent with the presence of a highly polar Li-Al interaction, characterized by a low bond order and relatively little charge transfer from Al to Li. Comparison with magnesium and zinc aluminyl systems reveals changes to both the M-Al bond and the (NON)Al fragment (where NON=4,5-bis(2,6-diisopropylanilido)-2,7-di-tert-butyl-9,9-dimethylxanthene), consistent with a more covalent character, with the latter complex being shown to react with CO<sub>2</sub> vi…