Last updated:		The most current version of AOMix:
July 15, 2010		6.46 | software updates and changes | software download | feedback

Events: March 20, 2009: the presentation about the AOMix software at Q-Chem workshop at Pittsburgh Supercomputing Center

Examples of the data generated by using AOMix are given in the following publications:

• Modulating Reactivity and Diverting Selectivity in Palladium-Catalyzed Heteroaromatic Direct Arylation Through the Use of a Chloride Activating/Blocking Group

  B. Liégault, I. Petrov, S. I. Gorelsky, K. Fagnou
  J. Org. Chem. 2010, 75, 1047–1060 [Full text].

  
  
  
• Attempting to Reduce the Irreducible: Preparation of a Rare Paramagnetic Thorium Species

  I. Korobkov, B. Vidjayacoumar, S.I. Gorelsky, P. Billone, S. Gambarotta
  Organometallics 2010, 29, 692–702 [Full text].

  
  
  
• Reduced Uranium Complexes: Synthetic and DFT Study on the Role of pi-Ligation in the Stabilization of Uranium Species in a Formal Low-Valent State

  I. Korobkov, S. I. Gorelsky, S. Gambarotta
  J. Am. Chem. Soc. 2009, 131, 10406–10420 [Full text]

  
  
  
• Capturing In⁺ Monomers in a Neutral Weakly-Coordinating Environment

  T. Jurca, J. Lummis, T. Burchell, S. I. Gorelsky*, D. Richeson*
  J. Am. Chem. Soc. 2009, 131, 4608–4609 [Full text]

  
  
  
• Geometric and Electronic Structure of a C₁-Symmetric Ru-Aryloxide Metathesis Catalyst: An Experimental and Computational Study

  M. W. Kotyk, S. I. Gorelsky, J. C. Conrad, C. Carra, D. E. Fogg
  Organometallics 2009, 28, 5424–5431 [Full text].

  
  
  
• Intermolecular Cope-Type Hydroamination of Alkenes and Alkynes using Hydroxylamines

  J. Moran, S. I. Gorelsky, E. Dimitrijevic, M.-E. Lebrun, A.-C. Bédard, C. Séguin, A. M. Beauchemin
  J. Am. Chem. Soc. 2008, 130, 17893–17906 [Full text]

  
  
  
• Breaking the 1.80 Angstrom Barrier of the Cr-Cr Multiple Bond Between Cr^II Atoms

  S. Horvath, S. I. Gorelsky, S. Gambarotta, I. Korobkov
  Angew. Chem. Int. Ed. Engl. 2008, 47, 9937-9940 [Full text]

  
  
  
• Analysis of the Concerted Metallation-Deprotonation Mechanism in Palladium-Catalyzed Direct Arylation Across a Broad Range of Aromatic Substrates

  S. I. Gorelsky, D. Laporte, K. Fagnou
  J. Am. Chem. Soc. 2008, 130, 10848-10849 [Full text]

  
  
  
• A Rare Ligand Bridged Ferromagnetically Coupled Mn^IV₃ Complex with a Ground Spin State of S = 9/2

  T. Pathmalingam, S. I. Gorelsky, T. J. Burchell, A.-C. Bédard, A. M. Beauchemin, R. Clérac, M. Murugesu
  Chem. Commun. 2008, 2782 - 2784 [Full text]

  
  
  
• Spectroscopic and DFT studies of the Blue Copper Site in M121SeM and C112SeC Azurin: Cu-Se vs. Cu-S Bonding

  R. Sarangi, S. I. Gorelsky, L. Basumallick, H. J. Hwang, R. C. Pratt, T. D. P. Stack, Y. Lu, B. Hedman, K. O. Hodgson, E. I. Solomon
  J. Am. Chem. Soc. 2008, 130, 3866-3877 [Full text]

  
  
  
• C2, C5 and C4 Azole N-Oxide Direct Arylation Including Room Temperature Reactions

  L.-C. Campeau, M. Bertrand-Laperle, J.-P. Leclerc, E. Villemure, S. I. Gorelsky, and K. Fagnou
  J. Am. Chem. Soc. 2008, 130, 3276-3277 [Full text]

  
  
  
• Low-Valent Vanadium Complexes of a Pyrrolide-Based Ligand. Electronic Structure of a Dimeric V(I) Complex with a Short and Weak Metal-Metal Bond

  S. Ilango, B. Vidjayacoumar, S. Gambarotta, S. I. Gorelsky
  Inorg. Chem. 2008, 47, 3265–3273 [Full text]

  
  
  
• Extended Charge Decomposition Analysis and Its Application for the Investigation of Electronic Relaxation

  S. I. Gorelsky and E. I. Solomon
  Theor. Chem. Acc. 2008, 129, 57 - 65, [Full text]

  
  
• High-Yielding Palladium-Catalyzed Intramolecular Alkane Arylation: Reaction Development and Mechanistic Studies

  M. Lafrance, S. I. Gorelsky, K. Fagnou
  J. Am. Chem. Soc. 2007, 129, 14570 -14571 [Full text]

  

• Bis(imido) W(VI) Complexes Chelated by N,N'-Disubstituted-1,8-Diamidonaphthalene: An Analysis of Bonding, Isocyanate Insertion, and Al-Me Transfer

  N. Lavoie, T.-G. Ong, S. I. Gorelsky, I. Korobkov, G. P. A. Yap, D. S. Richeson
  Organometallics 2007, 26, 6586–6590 [Full text]

  

• Synthesis, X-ray Crystal Structure and DFT Calculations of bis(N-(2-picolyl)picolinamido) Mn(III) Hexafluorophosphate

  S. Hazra, S. Naskar, D. Mishra, S. I. Gorelsky*, H. M. Figgie, W. S. Sheldrick, S. K. Chattopadhyay*
  Dalton Transactions 2007, 4143 - 4148 [Full text]

  
  
• The Two State Issue in the Mixed-Valence Binuclear Cu_A Center in Cytochrome c Oxidase and N₂O Reductase

  S. I. Gorelsky, X. Xie, Y. Chen, J. A. Fee, and E. I. Solomon
  J. Am. Chem. Soc. 2006, 128, 16452-16453 [Full text]

The Very Covalent Diammino(o-Benzoquinonediimine)dichlororuthenium(II). An Example of Very Strong p Back-donation

J. Rusanova, E. Rusanov, S. I. Gorelsky,* D. Christendat, R. Popescu, A. A. Farah, R. Beaulac, C. Reber, and A. B. P. Lever,
Inorg. Chem. 2006, 45, 6246-6262 [Full text]

Metal-Thiolate Bonds in Bioinorganic Chemistry

E. I. Solomon, S. I. Gorelsky, and A. Dey
J. Comput. Chem. 2006, 27, 1415-1428 [Full text]

Mechanism of N₂O Reduction by the m₄-Sulfide Bridged Tetranuclear Cu_Z Cluster of Nitrous Oxide Reductase

S. I. Gorelsky, S. Ghosh, and E. I. Solomon
J. Am. Chem. Soc. 2006, 128, 278-290 [Full text]

Spectroscopic and DFT Investigation of [M(HB(3,5-iPr₂pz)₃)(SC₆F₅)] (M = Mn, Fe, Co, Ni, Cu and Zn) Model Complexes: Periodic Trends in Metal-Thiolate Bonding

S. I. Gorelsky, L. Basumallick, J. Vura-Weis, R. Sarangi, B. Hedman, K. O. Hodgson, K. Fujisawa, and E. I. Solomon
Inorg. Chem. 2005, 44, 4947-4960 [Full text]

Structure and Bonding 2003, 107, 77-114 [Full text]

J. Am. Chem. Soc. 2003, 125, 15708-15709 [Full text]

Can. J. of Analytical Sciences and Spectroscopy 2003, 48(1), 93-105 [Full text]

J. Organomet. Chem. 2001, 635, 187-196 [Full text] WWW.SG-CHEM.NET
All contents copyright © 1997-2010 S. I. Gorelsky
Last updated: July 2010