Multiscale modeling of solvation in chemical and biological nanosystems and in nanoporous materials density functional theory (DFT) quantum chemistry methods in an SCF description of electronic structure, optimized geometry, and chemical reactions in solution......
We regard this striking variation as a consequence of the difference of their geometrical configurations, as the magnetic energy is extremely sensitive to minor geometry changes28. For the sake of comparison, the magnetic moment per atom t(hμaBt/tahtoerme )isisaccaolcnuselantseudsainndthceo...
A full geometry optimization has been carried out on both anionic and neutral species. Vertical and adiabatic electron affinities were evaluated for the neutral species along with an estimate of the first ionization potential (FIP) for the anions. A discussion is given of the different dissociation...
Therefore, the calculated order of stability of the four conformers for 1–4 results from the overall balance of the orbital and electrostatic interactions. X-ray single crystal analysis of 2 and 4 revealed that the molecules assume an unfolded (stretched) geometry with a sc(syn) conformation,...
The comparison between the IR spectra in solvents of increasing permittivity (from CCl4 to CH3CN) and the calculated SM5.42R data in solution allows a precise assignment of the experimental band components to the distinct conformers. The sum of the main relevant NBO orbital interactions energies ...
For the second, less stable and less polar, c2 conformer, both the α substituents assume a syn-clinal (gauche) geometry. The larger stabilisation of the c1 conformer relative to c2, in the gas phase, is attributed to the summing up of the nBr/π∗CO and σC–Br/π∗CO hyper...
The geometry of individually molecule was optimized by the density functional theory (DFT) at the B3LYP level by employing the 6-311G** basis set and using polarizable continuum model using dioxane as the solvent. [keyword: SCRF = (PCM, Solvent = 1,4-Dioxane)]. Frequency calculations were...