Abstract Single crystal absorption spectra of tetrachloro, tetrabromo, and tetrathiocyanato complexes of Pd(II) and Pt(II) have been measured in the visible and near-ultraviolet region at temperatures between 10 K and 295 K. A spectral assignment of the observed d-d transitions based on ligand field theoretical calculations including electron-electron interaction and spin-orbit coupling is proposed which is consistent for all the systems investigated
The conformational study by X-ray diffraction of 12 aroyl esters of ortho-acetyl phenols is reported. The data are supported by theoretical calculations and described in terms of co-planarity, intramolecular steric interference, and intermolecular contacts. The observed hindrance was correlated with the C=O stretching vibration values in infrared spectroscopy.
In this paper is presented a study of the analysis of the stress state of micro specimens exposed to a load inside the column of a High Voltage Electron Microscope (HVTEM), in particular for a Mo single crystal. The experimental tangential stresses distribution images were obtained and compared with theoretical calculations using Naiber approach, obtaining an excellent match.
Understanding the Formation of New Clusters of Alkali and Alkaline Earth Metals: A New Synthetic Approach, Single-Crystal Structures, and Theoretical Calculations [J. Am. Chem. Soc.2003,125, 3593−3604].