The virtual EPR laboratory: a user guide to ab initio modelling

An Ab Initio SCF-MO Study of Conformational Properties of (Z)- Cyclooctene

Ab initio calculations at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G*for total energy calculation are reported for Z-cyclooctene (1). The most favorable conformation of 1 is theunsymmetric boat-chair (1-BC) geometry. Potential energy profiles for two different boat-chair/boat-chairinterconversion processes were calculated. The process via a chair transition sta...

An Ab Initio SCF-MO Study of Conformational Properties of Cyclodeca-1,2,3-triene

Ab initio calculation at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G* for a single point total energy calculation are reported for the important energyminimumconformations and transition-state geometries of of cyclodeca-1,2,3-triene (1). The mostfavorable conformation of 1 is a unsymmetrical twist-chair (1-TC) structure. Degenerateinterconversion of 1-TC with it...

Demystifying EPR: A Rookie Guide to the Application of Electron Paramagnetic Resonance Spectroscopy on Biomolecules

Electron Paramagnetic Resonance (EPR) spectroscopy, also known as Electron Spin Resonance(ESR) especially among physicists, is a strong and versatile spectroscopic method forinvestigation of paramagnetic systems, i.e. systems like free radicals and most transition metalions, which have unpaired electrons. The sensitivity and selectivity of EPR are notable andintriguing as compared to other spec...

EPR and ab initio calculation study on the EI4 center in 4H and 6H-SiC

An EPR and ab initio Study of a Phosphaalkene Radical Anion, and Comparison with other Phosphorus-Containing Radical Ions

Electron Paramagnetic Resonance (EPR) is an efficient method to obtain information about the spin densities in organic radicals containing a heteroatom and, when used in conjonction with ab initio calculations, this spectroscopy can yield a precise description of the structure of these species. In the present study, our purpose is to compare the spin delocalization on the following three parama...