Coordination chemistry circular dichroism

A review of the Journal of Physical Chemistry A, volume 110, issues 6 and 7, reveals that computational chemistry plays a major or supporting role in the majority of papers. Computational tools include use of large Gaussian basis sets and density functional theory, molecular mechanics, and molecular dynamics. There were quantum chemistry studies of complex reaction schemes to create detailed reaction potential energy surfaces/maps, molecular mechanics and molecular dynamics studies of larger chemical systems, and conformational analysis studies. Spectroscopic methods included photoelectron spectroscopy, microwave spectroscopy circular dichroism, IR, UV-vis, EPR, ENDOR, and ENDOR induced EPR. The kinetics papers focused on elucidation of complex mechanisms and potential energy reaction coordinate surfaces. 

Stan s some one hundred articles dealt with the synthesis, structure, stereochemistry, and biological properties of coordination compounds, including the anticancer activity of platinum complexes optical rotatory dispersion circular dichroism the Pfeiffer Effect in metal complexes inorganic nomenclature and the application of computer techniques to chemical and information problems. A prominent educator, he edited three books on inorganic and coordination chemistry. 

The demonstration of the optical activity of octahedral complexes was important in confirming Alfred Werner s intuitive ideas about coordination chemistry. Early work involved the resolution of complexes characterized by optical rotations. Modem instmments for optical rotatory dispersion were developed first, but circular dichroism (CD) spectra proved to be more useful. CD has been a powerful tool for detailed studies of the stereochemistry of octahedral complexes. Contributions to rotational strength of chelate ring conformational, configurational, and vicinal contributions are additive. Chiral metal complexes are now used in enantioselective synthesis of chiral pharmaceuticals. 

Solomon El, Pavel EG, Loeb KE and Campochiaro C (1995) Magnetic circular dichroism spectroscopy as a probe of the geometric and electronic structures of non-heme ferrous enzymes. Coordination Chemistry Reviews 144 369-460. 

---