Computational Prediction of Structure and Catalytic Activity of New Organic Superacids

A Unity through Knowledge Fund project for young researchers and professionals

co-financed by the APO Ltd. Zagreb

Scientific publications

[1]     R. Vianello, Z. B. Maksić: “The engineering of powerful non–ionic superacids in silico – a DFT–B3LYP study of          open chain polycyanopolyenes”, New Journal of Chemistry 2009, 33, 739–748, features an artwork on the          inside front cover. (link)

[2]     R. Vianello: “Acidifying Effect of an N–Oxide Group – A Useful Motif in Enhancing Acidity towards Superacidic          Values”, Croatica Chemica Acta 2009, 82, 27–39. (link)

[3]      M. P. Coles, P. J. Aragon–Saez, S. H. Oakley, P. B. Hitchcock, M. G. Davidson, Z. B. Maksić, R. Vianello, I.          Leito, I. Kaljurand, D. C. Apperley: “Super–basicity of a bis–guanidine compound with a flexible linker: a                   theoretical and experimental study”, Journal of the American Chemical Society 2009, 131, 16858–16868. (link)

[4]     R. Vianello, Z. B. Maksić: “Polycyano Derivatives of some Organic Tri and Hexacyclic Molecules are Powerful          Super and Hyperacids in the Gas–Phase – Computational Study by DFT Approach”, Journal of Organic
, accepted for publication

[5]     R. Vianello, Z. B. Maksić: “Acidity of Organic –CH, –NH and –OH Acids in Dimethyl Sulfoxide: A Computational          Self Consistent Reaction Field Study”, Journal of Organic Chemistry, in preparation.

[6]     J. Stare, J. Mavri, J. Grdadolnik, Z. B. Maksić, R. Vianello: “Hydrogen Bond Dynamics of Histamine Monocation          in Aqueous Solution: Car–Parrinello Molecular Dynamics and Vibrational Spectroscopy Study”, Journal of the          American Chemical Society, in preparation.

[7]      R. Vianello, Y. V. Tomilov, Z. B. Maksić: “High Acidity of Carbon Acids: The Gas-Phase and Solution-Phase          Acidity of 1,2,3,4,5,6,7-heptamethoxycarbonyl-cyclohepta-2,4,6-triene”, European Journal of Organic Chemistry,          in preparation.

[8]      R. Vianello, Z. B. Maksić: “Lewis Acid BX3 (X = H, F, Cl, Br) Promoted GasPhase Acidity of Cyano                                 Hydrocarbons”, Chemistry A European Journal, in preparation.

An inside front cover of the April 2009 issue of

New Journal of Chemistry illustrating manuscript [1].


Project Abstract

Project Results




Media Coverage

Project Funding