XSophe – Sophe – XeprView and Molecular Sophe: Computer Simulation Software Suites for the Analysis of Continuous Wave and Pulsed EPR and ENDOR Spectra

Abstract

Herein we provide a description of the XSophe-Sophe-XeprView and Molecular Sophe computer simulation software suites for the analysis of continuous wave (CW) and pulsed EPR spectra. While the XSophe-Sophe-XeprView computer simulation software suite employs a traditional structural approach through calculation of the spin Hamiltonian parameters which are then compared with other compounds or parameters obtained from computational chemistry calculations, Molecular Sophe utlizes an integrated molecular structure approach. Both computer simulation suites are completely general, employ matrix diagonalization, the mosaic misorientation linewidth model and provide additional tools (calculation of energy level diagrams, transition roadmaps and transition surfaces) aiding scientists in their analysis of complex CW or pulsed EPR spectra. Molecular Sophe enables the computer simulation of continuous wave and orientation selective pulsed EPR and electron nuclear double resonance (ENDOR) spectra. The molecular structure approach employed within Molecular Sophe, promises to revolutionize the 3-dimensional molecular (geometric and electronic) characterization of paramagnetic species using a combination of high resolution EPR spectroscopy and quantum chemistry calculations.