Ab initio study of benzene-BX3 (X = H, F, Cl) interactions

Article Abstract:

Research was conducted to predict the binding energies and geometries of benzene-BX3 and ethene-BX3 complexes using quantum mechanical ab initio calculations. Single point measurements at a much higher correlation level and larger basis sets were also performed. Results based on binding energies indicate that all the complexes were weakly bound van der Waals complexes except for the C2H4-BH3 complex. There was also a strong evidence of an unusual increase in the nucleophilicity of one of the benzene carbons in the lowest energy conformer of systems involving benzene.

Benzene, Binding energy, Euclidean geometry, Geometry, Solid

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Novel amphi-ionophores

Article Abstract:

The interaction between cyclic peptides consisting of glycines with cations (Li(super +), Na(super +), Be(super 2+), Mg(super 2+)) and anions (F(super -) and Cl(super -)) was investigated using ab initio calculations. Experimental results showed that the peptides are novel amphi-ionophores with strong affinities for both anions and cations. The C=O groups tend to move toward the center in the presence of a cation while the N-H groups exhibit similar behavior in the presence of an anion.

Peptide synthesis, Cyclic compounds, Anions, Ionophores

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Cation affinities of cyclohexadepsipeptide: ab initio study

Article Abstract:

Ab initio calculations were used in investigating the interactions of cations (Li+, Na+, Be2+, Mg2+) with a cyclohexadepsipeptide composed of glycines and glycolic acids. Cations were found to prefer amide carbonyl oxygen atoms rather than ester atoms. However, in divalent cationic cases, which have twice the charge of the monovalent cationic species, the coordination numbers related to charge-charge interactions tended to be more important than the ion-dipolar moiety interactions.

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