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Anion-arene adducts: C-H hydrogen bonding, anion-pi interaction, and carbon bonding motifs.
This article summarizes experimental and theoretical evidence for the existence of four distinct binding modes for complexes of anions with charge-neutral arenes. These include C-H hydrogen bonding
Strength of the N-HiiiO=C and C-HiiiO=C Bonds in Formamide and N-Methylacetamide Dimers
The structures of the dimers of formamide and N-methylacetamide have been calculated at the ab initio electronic structure theory level, 2nd order Miller-Plesset perturbation theory (MP2) with
Structural criteria for the design of anion receptors: the interaction of halides with electron-deficient arenes.
Characterization of the different geometries encountered with the four possible binding motifs provides criteria needed to design host architectures containing electron-deficient arenes and halide anions.
Structural design principles for self-assembled coordination polygons and polyhedra.
Evaluation of crystal structure evidence reveals that prior design approaches, based on the concept of complementary bonding vector angles, fail to predict the majority of known examples, and it is shown how an alternative approach, de novo structure-based design, provides a practical method that predicts a much wider range of component shapes encoded to direct the formation of such assemblies.
Predicting stability constants for uranyl complexes using density functional theory.
The ability to predict the equilibrium constants for the formation of 1:1 uranyl/ligand complexes (log K1 values) provides the essential foundation for the rational design of ligands with enhanced uranyl affinity and selectivity in UO2(2+) complexes with 18 donor ligands.
A case for molecular recognition in nuclear separations: sulfate separation from nuclear wastes.
Good sulfate selectivity observed in the laboratory provides experimental support for the proposed molecular-recognition approach, and potential benefits of removing sulfate from the waste include improved vitrification of the waste, reduced waste- form volume, and higher waste-form performance, all of which lead to potential cleanup schedule acceleration and cost savings.
Corynebactin and a serine trilactone based analogue: chirality and molecular modeling of ferric complexes.
The chirality and relative conformational stability of the three ferric complexes of enterobactin, corynebactin and the hybrid have been investigated by molecular modeling and circular dichroism spectra.
Conformational Study of the Alanine Dipeptide at the MP2 and DFT Levels
Conformations of an important model system, the alanine dipeptide, have been calculated by using high-level, ab initio electronic structure theory. A Ramachandran plot, with the angle φ in the range