1) Research Goal

The primary interest of my research is De Novo structural prediction of transition metal complexes using semiempirical quantum mechanics (SEQM). The challenge in modeling arises from well-known difficulties inherent in transition metal chemistry: large numbers of electrons and orbitals, relativistic and electron correlation effects, open-shell species, and chemical diversity. One of the most important steps in any computer-aided design and analysis protocol is to determine reasonable geometries for target materials. Experimental studies are limited to stable materials with appreciable lifetimes that form in sufficient quantities to permit observation. We seek to identify reliable SEQM techniques for correctly predicting geometric, conformational, coordination, “spin,” linkage and structural isomers.

2) Publications:

1) “De Novo Structural Prediction of Transition Metal Complexes: Application to Technetium” Buda, C.; Burt, S.K.; Cundari, T.R.; Shenkin, P.S. Inorg. Chem. 2002, 41, 2060.

2) “ Can Semiempirical Quantum Mechanics be Used to Predict the Spin State of Transition Metal Complexes? An Application of the De Novo Prediction” Ball, D.M.; Buda, C.; Gillespie, A.M.; White, D.P.; Cundari, T.R. Inorg. Chem. 2002, 41, 152.

3) “De Novo Prediction of Ground State Multiplicity and Structural Isomerism for Transition Metal Complexes” Buda, C.; Cundari, T.R. submitted to Journal of Chemical Information and Computer Sciences.

4) “Low Coordinate Chromium Siloxides: the "Box" [(µ-Cl)Cr(µ-OSitBu3)]4,
Distorted Trigonal [(tBu3SiO)3Cr][Na(benzene)] and
[(tBu3SiO)3Cr][Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr“ Sydora, O.L.; Wolczanski, P. T.; Lobkovsky, E.B.; Buda, C.; Cundari, T. R. submitted to Inorg. Chem.

5) “De Novo Prediction of Coordination Isomers for Transitional Metals using Semiempirical Quantum Mechanics and Density Functional Theory” Buda, C.; Flores, A.A.; Cundari, T.R. manuscript in progress.