Master of Science
K.G. Sanjaya Ranmohotti
Transition metal ions in coordination compounds very often adopt different oxidation states. The Bond Valence Sum (BVS) model, based solely on structural information, relates the bond lengths around a metal center to its oxidation state. This model can provide a reliable information on the oxidation states of the metal ions and serves as an additional support for the accuracy of crystal structure determination so that BVS analysis through the comparison of the observed bond distances with reliable crystallographic data, it is possible to validate the empirical formula. The most interesting nature of the manganese complexes is the ability to adopt different oxidation states of manganese which can adopt 3-, 2-, 1-, 0, 1+, 2+, 3+, 4+, 5+, 6+, 7+ oxidation state. We applied the fundamental concept of the BVS method and summarize the empirical BCS parameters for selective metal ions that have more than one oxidation state. In the crystal structure that was selected to analyze, we found that the bonds of alkali atoms bonded to oxygen were significantly longer than those reported for other inorganic compounds. Therefore, our interest was in exploring whether the oxidation state of the atoms in this structure could be calculated from the bond distances to validate the crystal structure determination. The final values resulted from Bond-valence sum (BVS) calculations for the title compound can be summarized as +1.93, +1.94, +1.91, +4.95, +4.99, +2.02, +1.87, +1.14, and +1.03 valence units for Mn(1), Mn(2), Mn(3), P(1), P(2), P(3), Ba(1), Ba(2), Rb(1), Rb(2), respectively, which in each case is close to the expected values of 2 for Mn., 5 for P, 2, for Ba, and 1 for Rb.
McCray, Dreyvon, "Bond Valence Sum Analysis for Determination of Oxidation States in Coordination Compounds" (2021). All Capstone Projects. 554.