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Publications of the Molecular Modelling Group from Catalysis

This page provides a complete list of our publications. We have provided the pdf version of the paper as well as added the links to provide quick access. However, do not hesitate to get in touch if you have any queries.

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111. view Computational Examination on the Active Site Structure of a (Peroxo)diiron(III) Intermediate in the Amine Oxygenase AurF.
Jayapal,P.; Ansari,A. and Rajaraman,G.
Inorg. Chem. 2015. (Just Accepted) DOI:

100. view Oxidation of Methane by an N-bridged High-Valent diiron-Oxo Species: Electronic Structure Implications to the Reactivity
Ansari, M.; Vyas, N.; Ansari, A.; Rajaraman, G.
Dalton Trans. 2015, 44, 15232. DOI: 10.1039/C5DT01060H

89. view C-H bond activation by metal-superoxo species: What drives high reactivity?
Ansari, A., Jayapal, P., Rajaraman, G.
Angew. Chem. Int. Ed. 2015, 54 (2), 564 DOI:10.1002/ange.201409844.

86. view Structures, Bonding and Reactivity of Iron and Manganese High-valent Metal-oxo Complexes: A Computational Investigation.
Pandey, B.; Ansari, A.; Vyas, N. and Rajaraman, G.
J. Chem. Sci. 2015,127,343 DOI: 10.1007/s12039-015-0770-9.


73. view Ortho-Hydroxylation of Aromatic Acids by a non-heme FeV=O species: How important is the ligand design?
Rajaraman*, G. and Ansari, A.
Phys. Chem. Chem. Phys. 2014, 16 (28), 14601 DOI: 10.1039/C3CP55430A.


64. view Theoretical Studies on Concerted versus Two Steps Hydrogen Atom Transfer Reaction by a non-heme MnIV/III=O complexes: How Important is the Oxo Ligand Basicity in the C-H Activation Step?
Jaccob, M.;Ansari, A.; Pandey, B. and Rajaraman, G.
Dalton Trans. 2013, 42, 16518 DOI:10.1039/C3DT52290C (Hot article,Cover Page)

53. view Mechanistic Insights On the Ortho-hydroxylation of Aromatic Compounds by Nonheme Iron Complex: A Computational Case Study on the Comparative Oxidative Ability of Ferric-hydroperoxo and High-valent FeIV=O and FeV=O Intermediates.
Ansari, A.; Kaushik, A. and Rajaraman, G.
J. Am. Chem. Soc. 2013, 135, 4235 DOI:10.1021/ja307077f


47. view A Computational Examination on the Structure, Spin State Energetics and Spectroscopic Parameters of High- valent FeIV=NTs Species
Jaccob. M. and Rajaraman, G.
Dalton Trans. 2012, 41, 10430 DOI:10.1039/C2DT31071F

44. view What controls the magnetic interaction in bis-μ-alkoxo Mn(III) dimers? A combined experimental and theoretical exploration
Madhavan, J. Gopalan Rajaraman* and Federico Totti
Theo. Chem. Acc. 2012, 131,1150 DOI:10.1007/s00214-012-1150-x.


42. view Density functional theory study of speciation of Uranyl ion in Fulvic Acid and Humic Acid
Sundararajan, M.; Rajaraman, G. and Ghosh, S.
Phys. Chem. Chem. Phys. 2011, 13, 18038 DOI: 10.1039/C1CP21238A.

39. view Density functional studies on the energetic of methyl thiols and other alkyl/aromatic substituted thiols on Au(111)
Rajaraman, G.; Caneschi, A.; Gatteschi, D. and Totti, F.
Phys. Chem. Chem. Phys. 2011, 13, 3886 DOI:10.1039/C0CP02042G.


Publications from outside


34. view Modeling thiols on Au(111). Structural, thermodynamic, and magnetic properties of simple thiols and thiol- radicals   Atanasov, M.; Busche, C.; Comba, P.; Fadi, E. H.; Martin,B.; Rajaraman, G.; Slageren, J. V. and Wadepohl, H.
Inorg. Chem. 2008, 47, 8112 DOI:10.1021/ic800556c.


32. view The mechanism of the copper-bispidine catalyzed aziridination of styrene. A combined experimental and theoretical study   Comba, P.; Lang, C.; Laorden, C. L.; Rajaraman, G. and Muruganantham, A.
Chem. Eur. J. 2008, 14, 5313 DOI:10.1002/chem.200701910.

31. view Is corannulene a better diene or dienophile? A DFT analysis   Jayapal, P.; Sundararajan, M.; Rajaraman, G.; Venuvanalingam, P.; Kalagi, R.and Gadre S. R.
J. Phys. Org. Chem. 2008, 21, 146 DOI:10.1002/poc.1299.

30. view Epoxidation of cyclooctene by a non-heme FeIV=O complex: A density functional study   Comba, P. and Rajaraman, G.
Inorg. Chem. 2008, 47, 78 DOI:10.1021/ic701161r.

29. view Catalytic Reaction mechanism of Cu(II) Mediated Aromatic ortho-Hydroxylation: A hybrid DFT and Ab initio exploration   Comba, P.; Knoppe, S.; Martin, B.; Rajaraman, G.; Rolli, C.; Shapiro, B. and Stork, T.
Chem. Eur. J. 2008, 14, 344. DOI:10.1002/chem.200700865.


27. view Novel biomimetic high-valent non-heme iron oxidants for the cis-dihydroxylation and epoxidation of olefins   Bautz, J.; Comba,P.; Laorden, C. L.; Menzel, M. and Rajaraman, G.
Angew. Chem. Int. Ed. Eng. 2007, 46, 8067 DOI:10.1002/anie.200701681.

26. view A DFT study of the reaction of the biomimetic iron(II) complex of a tetradentate bispidine ligand with H2O2   Comba, P.; Rajaraman, G. and Rohwer, H.
Inorg. Chem. 2007, 46, 3826 DOI:10.1021/ic061129y.


22. view Determination of solution structures of Bis- and Tris(macrocyclic) melamine Cu(II) complexes.   Comba, P.; Lampeka, Y. D.; Prikhod’ko, A. I. and Rajaraman, G.
Inorg. Chem. 2006, 45, 3632 DOI:10.1021/ic052124o.

21. view DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution and spectroscopy   Atanasov, M.; Comba,P.; Martin, B.; Müller, V.; Rajaraman, G. and Rohwer, H.
J. Comput. Chem. 2006, 12, 1263 DOI:10.1002/jcc.20412.


19. view Synthesis and Binding Properties of Dendritic Oxybathophenanthroline Ligands towards Copper(II).   Stephan, H.; Geipel, G.; Bernhard, G.; Hahn, U.; Vögtle, F.; Comba,P. and Rajaraman,G.
Eur. J. Inorg. Chem. 2005, 22, 4508 DOI:10.1002/ejic.200500176.

17. view An Ab–initio and DFT study on the hydrolysis of carbonyl dichloride.   Sundararajan, M.; Rajaraman, G.; Jayapal, P.; Tamilmani, V. and Venuvanalingam, P.
Theo. Chem. 2005, 750, 153 DOI:10.1016/j.theochem.2005.06.018.

15. view Symmetry and Topology Determine the MoV-CN-MnII Exchange Interactions in High-Spin Molecules.   Ruiz, E.; Rajaraman, G.; Alvarez, S.; Gillon, B.; Stride, J.; Clerac, R.; Larionova, J. and Decurtins, S.
Angew. Chem. Int. Ed. 2005, 117, 2771. DOI:10.1002/anie.200500129.


9. view Synthesis, properties, reactivity and DFT calculations on a novel Mn(II) carboxylate triangle.   Christian, P.; Rajaraman, G.; Harrison, A.; McDouall, J. J. W.; Raftery, J. T.; Winpenny R. E. P.
Dalton Trans. 2004, 2550. DOI: 10.1039/B407126C