Chemical binding

About: Chemical binding is a research topic. Over the lifetime, 1822 publications have been published within this topic receiving 52516 citations.

Molecular Charge Distributions and Chemical Binding

Abstract: This paper presents an interpretation of the chemical binding found in the first‐row homonuclear diatomic molecules. The interpretation is based upon the one‐electron density distribution and the forces which it exerts on the nuclei. The general topographical features of the density distributions are discussed in relation to ``molecular size'' and the manner in which the total charge is partitioned between different spatial regions. The binding in these molecules is discussed in terms of the density difference distributions which picture the redistribution of charge which results from the formation of the molecule. It is proposed that the density difference distribution, or Δρ map, may be taken as the pictorial representation of the ``bond density.'' The forces exerted on the nuclei in the molecule are related to the changes in the charge distribution pictured in the ``bond density'' and a quantitative discussion of the manner in which electrostatic equilibrium is attained to give a stable molecule is giv...

The Force Concept in Chemistry

Abstract: The applications, most of which have been developed in the last decade, of the Hellmann-Feynman (H-F) theorem in molecular quantum mechanics are reviewed. In general, the forces (on the nuclei of molecules) calculated with the use of this theorem provide great qualitative insight into the nature of the phenomena investigated; outstanding examples of these are in the concepts of chemical binding and molecular shapes. However, there are serious limitations in quantitative applications of the H-F theorem with approximate wave functions, since the calculated forces are extremely sensitive to small inaccuracies in the wave functions, especially near the nuclei of interest. Nevertheless, in view of the fact that it is difficult to discern general qualitative features in very accurate or ab initio molecular calculations, the H-F theorem is likely to be a highly useful tool for developing much needed qualitative chemical models which will be based on firm quantum mechanical foundations and will also remain open to quantitative extension, at least in principle.

Zinc oxide : from fundamental properties towards novel applications

Abstract: Crystal Structure, Chemical Binding, and Lattice Properties.- Growth.- Band Structure.- Electrical Conductivity and Doping.- Intrinsic Linear Optical Properties Close to the Fundamental Absorption Edge.- Bound Exciton Complexes.- Influence of External Fields.- Deep Centres in ZnO.- Magnetic Properties.- Nonlinear Optics, High Density Effects and Stimulated Emission.- Dynamic Processes.- Past, Present and Future Applications.- Conclusion and Outlook.

Study of 202 natural, synthetic, and environmental chemicals for binding to the androgen receptor.

Abstract: A number of environmental and industrial chemicals are reported to possess androgenic or antiandrogenic activities. These androgenic endocrine disrupting chemicals may disrupt the endocrine system of humans and wildlife by mimicking or antagonizing the functions of natural hormones. The present study developed a low cost recombinant androgen receptor (AR) competitive binding assay that uses no animals. We validated the assay by comparing the protocols and results from other similar assays, such as the binding assay using prostate cytosol. We tested 202 natural, synthetic, and environmental chemicals that encompass a broad range of structural classes, including steroids, diethylstilbestrol and related chemicals, antiestrogens, flutamide derivatives, bisphenol A derivatives, alkylphenols, parabens, alkyloxyphenols, phthalates, siloxanes, phytoestrogens, DDTs, PCBs, pesticides, organophosphate insecticides, and other chemicals. Some of these chemicals are environmentally persistent and/or commercially important, but their AR binding affinities have not been previously reported. To the best of our knowledge, these results represent the largest and most diverse data set publicly available for chemical binding to the AR. Through a careful structure-activity relationship (SAR) examination of the data set in conjunction with knowledge of the recently reported ligand-AR crystal structures, we are able to define the general structural requirements for chemical binding to AR. Hydrophobic interactions are important for AR binding. The interaction between ligand and AR at the 3- and 17-positions of testosterone and R1881 found in other chemical classes are discussed in depth. The SAR studies of ligand binding characteristics for AR are compared to our previously reported results for estrogen receptor binding.