Publications: 2012

 

352. Allard, M. M.; Sonk, J. A.; Heeg, M. J.; McGarvey, B. R.; Schlegel, H. B.; Verani, C. N. Bioinspired Five-Coordinate Iron(III) Complexes for Stabilization of Phenoxyl Radicals. Angew. Chem., Int. Ed. 2012, 51, 3178-3182 (10.1002/anie.201103233).

353. Lesh, F. D.; Lord, R. L.; Heeg, M. J.; Schlegel, H. B.; Verani, C. N.; Unexpected Formation of a Cobalt(III) Phenoxazinylate Electron Reservoir. Eur. J. Inorg. Chem. 2012, 463-466 (10.1002/ejic.201101352).

354. Zhou, J.; Schlegel, H. B. Ab Initio Classical Trajectory Calculations of 1,3-cyclobutanedione Radical Cation Dissociation. Theor. Chem. Acc. 2012, 131, 1126 (5 pages) (10.1007/s00214-012-1126-x).

355. Birkholz, A. B.; Schlegel, H. B. Coordinate Reduction for Exploring Chemical Reaction Paths. Theor. Chem. Acc. 2012, 131, 1170 (8 pages) (10.1007/s00214-012-1170-6).

356. Lee, S. K.; Li, W.; Schlegel, H. B. HCO+ dissociation in a strong laser field: An ab initio classical trajectory study. Chem. Phys. Lett. 2012, 536, 14-18 (10.1016/j.cplett.2012.03.073).

357. Sonk, J. A.; Schlegel, H. B.; TD-CI Simulation of the Strong-Field Ionization of Polyenes. J. Phys. Chem. A 2012, 116, 7161-7168 (10.1021/jp302389a).

358. Perera, T. H.; Lord, R. L.; Heeg, M. J.; Schlegel, H. B.; Winter, C. H.; Metallapyrimidines and Metallapyrimidiniums From Oxidative Addition of Pyrazolate N-N Bonds to Niobium(III), Niobium(IV), and Tantalum(IV) Metal Centers and Assessment of Their Aromatic Character. Organomet. 2012, 31, 59715974 (10.1021/om300490w).

359. Lee, S. K.; Suits, A. G.; Schlegel, H. B.; Li, W.; A Reaction Accelerator: Mid-Infrared Strong Field Dissociation Yields Mode Selective Chemistry, J. Phys. Chem. Lett. 2012, 3, 2541-2547 (10.1021/jz301038b).

360. Psciuk, B. T.; Lord, R. L.; Munk, B. H.; Schlegel, H. B.; Theoretical Determination of One-Electron Oxidation Potentials for Nucleic Acid Bases. J. Chem. Theory Comput. 2012, 8, 5107−5123 (10.1021/ct300550x).

361. Psciuk, B. T.; Lord, R. L.; Winter, C. H.; Schlegel, H. B.; Can Metallapyrimidines Be Aromatic? A Computational Study into a New Class of Metallacycles? J. Chem. Theory Comput. 2012, 8, 4950−4959 (10.1021/ct3006979).