These new computational methods help highlight the delicate interplay between electronic structure and metal–water geometries. This was accomplished through implementation of crystal orbital overlap population and crystal orbital Hamiltonian population analyses into a developmental version of the CRYSTAL14 software.
![crystal orbital overlap population gausssum crystal orbital overlap population gausssum](https://onlinelibrary.wiley.com/cms/asset/b278cd15-13cc-4c02-931f-57cfe1e7a32e/mfig001.jpg)
A combination of solid-state density functional theory and low-temperature X-ray diffraction was used to probe the electronic origins of this phenomenon.
![crystal orbital overlap population gausssum crystal orbital overlap population gausssum](https://ars.els-cdn.com/content/image/1-s2.0-S1386142514013778-fx1.jpg)
Here, crystalline copper sulfate pentahydrate (CuSO 4♵H 2O), which contains two unique copper–water geometries, was studied in order to elucidate the origin of these contrasting hydrated metal envrionments. Crystalline solids are ideal models for comparative study, as they contain fixed structures that can be fully characterized using diffraction techniques. Yet solution phase systems are difficult to study due to the lack of atomic-level positional details. The differences are often attributed to the intermolecular interactions between the bulk solvent and the aquated complex, resulting in structures stabilized by extended hydrogen-bonding networks.
#Crystal orbital overlap population gausssum software
This software is particularly useful for preliminary analysis of electronic. As the metal changes from Ni to Ti, the effects of the rise of the Fermi level and the diffuseness of the d orbitals combine to put more and more electron density into 2 of CO. The open source chemical editor and visualizer AVOGADRO has been expanded so that extended Hückel calculations via the program YAEHMOP may be performed to obtain quick, qualitative band structures, density of states, and crystal orbital overlap populations (COOP). A prominent example of this is hexaaqua copper( II) ( 2+), with the solution versus gas-phase configurations under debate. Projections of the density of states and crystal orbital overlap population curves show these interactions clearly. Past investigations of such ions have yielded a wealth of information regarding their properties, however questions still exist involving the exact structures of these complexes. i P 2n i c i c i S gives the overlap population between two atomic orbitals and located on two atoms A and B in the molecule. i P n i c i 2 gives the net electron population of an atomic orbital.
![crystal orbital overlap population gausssum crystal orbital overlap population gausssum](http://gausssum.sourceforge.net/Example/OriginMOs.png)
Metal-aqua ion ( X+) formation is a fundamental step in mechanisms that are central to enzymatic and industrial catalysis. If the orbital contains n i electrons (n i 0, 1, 2) : 1.