Dr. Borislav Kovačević
Division of Physical Chemistry
Ruđer Bošković Institute
POB 180
10002 Zagreb
Croatia
Education
B. Sc. in Chemistry, Faculty of Science, University of Zagreb, 1995.
M. Sc. in Organic Chemistry, University of Zagreb, 1999.
Ph. D. in Theoretical Chemistry, University of Zagreb, 2001.
Postdoctoral Fellow, University of Sydney, Australia (prof. Leo Radom group) 2007-2008
Awards and Achievements
Croatian National Science Award - Annual award for junior researchers awarded by the Croatian Parliament and the Ministry of Science, Education and Sports of the Republic of Croatia (awarded for design of strong organic bases and proton sponges), 2003.
Lavoslav (Leopold) Ružička Award of the Croatian Chemical Society for Young Scientists, 2004.
Publications
Journal articles
Scientific and review papers
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Glasovac, Z. & Kovačević, B. (2022) Modeling pKa of the Brønsted Bases as an Approach to the Gibbs Energy of the Proton in Acetonitrile. International journal of molecular sciences, 23 (18), 10576-10592 doi:10.3390/ijms231810576.
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Vazdar, K., Margetić, D., Kovačević, B., Sundermeyer, J., Leito, I. & Jahn, U. (2021) Design of Novel Uncharged Organic Superbases: Merging Basicity and Functionality. Accounts of Chemical Research, 54 (15), 3108-3123 doi:10.1021/acs.accounts.1c00297.
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Bilić, L., Barić, D., Sandala, G., Smith, D. & Kovačević, B. (2021) Glycerol as a Substrate and Inactivator of Coenzyme B12‐Dependent Diol Dehydratase. Chemistry : a European journal, 27 (29), 7930-7941 doi:10.1002/chem.202100416.
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Schorr, P., Kovačević, B. & Volmer, D. (2021) Overestimation of 3α- over 3β-25-Hydroxyvitamin D3 Levels in Serum: A Mechanistic Rationale for the Different Mass Spectral Properties of the Vitamin D Epimers. Journal of the American Society for Mass Spectrometry, 32 (4), 1116-1125 doi:10.1021/jasms.1c00054.
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Kögel, J., Ullrich, S., Kovačević, B., Wagner, S. & Sundermeyer, J. (2020) Mono‐Phosphazenyl Phosphines (R 2 N) 3 P=N–P(NR 2 ) 2 – Strong P‐Bases, P‐Donors, and P‐Nucleophiles for the Construction of Chelates. Zeitschrift für anorganische und allgemeine Chemie, 646 (13), 923-932 doi:10.1002/zaac.202000108.
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Ullrich, S., Kovačević, B., Koch, B., Harms, K. & Sundermeyer, J. (2019) Design of non-ionic carbon superbases: second generation carbodiphosphoranes. Chemical Science, 10 (41), 9483-9492 doi:10.1039/c9sc03565f.
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Ullrich, S., Barić, D., Xie, X., Kovačević, B. & Sundermeyer, J. (2019) Basicity Enhancement by Multiple Intramolecular Hydrogen Bonding in Organic Superbase N, N′, N″, N‴-Tetrakis(3- (dimethylamino)propyl)triaminophosphazene. Organic letters, 21 (22), 9142-9146 doi:10.1021/acs.orglett.9b03521.
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Ullrich, S., Kovačević, B., Xie, X. & Sundermeyer, J. (2019) Phosphazenyl Phosphines: The Most Electron-Rich Uncharged Phosphorus Brønsted and Lewis Bases. Angewandte Chemie. International edition, 58 (30), 10335-10339 doi:10.1002/anie.201903342.
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Bilić, L., Barić, D., Banhatti, R., Smith, D. & Kovačević, B. (2019) Computational Study of Glycerol Binding within the Active Site of Coenzyme B12-Dependent Diol Dehydratase. The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, 123 (29), 6178-6187 doi:10.1021/acs.jpcb.9b04071.
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Saadat, K., Shiri, A. & Kovačević, B. (2018) Substituted troponimines: when aromatization of the conjugate acid leads to very strong neutral organic superbases. New journal of chemistry, 42 (17), 14568-14575 doi:10.1039/c8nj02349b.
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Rzagalinski, I., Kovačević, B., Hainz, N., Meier, C., Tschernig, T. & Volmer, D. (2018) Toward Higher Sensitivity in Quantitative MALDI Imaging Mass Spectrometry of CNS Drugs Using a Nonpolar Matrix. Analytical chemistry, 90 (21), 12592-12600 doi:10.1021/acs.analchem.8b02740.
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Kovačević, B., Barić, D., Babić, D., Bilić, L., Hanževački, M., Sandala, G., Radom, L. & Smith, D. (2018) Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12. Journal of the American Chemical Society, 140 (27), 8487-8496 doi:10.1021/jacs.8b03109.
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Tomin, M., Tomić, A., Kovačević, B. & Tomić, S. (2018) The Mechanism of Peptide Hydrolysis Catalysed by Dipeptidyl Peptidase III from Bacteroides thetaiotaomicron. Croatica chemica acta, 91 (2), 187-193 doi:10.5562/cca3343.
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Kokan, Z., Kovačević, B., Štefanić, Z., Tzvetkova, P. & Kirin, S. (2018) Controlling Orthogonal Self-Assembly through Cis-Trans Isomerization of a Non-Covalent Palladium Complex Dimer. Chemical communications, 54 (17), 2094-2097 doi:10.1039/C7CC09537F.
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Kogel, J., Kovačević, B., Ullrich, S., Xie, X. & Sundermeyer, J. (2017) Chelating P2-Bis-phosphazenes with a (R, R)-1, 2- Diaminocyclohexane Skeleton : Two New Chiral Superbases. Chemistry : a European journal, 23 (11), 2591-2598 doi:10.1002/chem.201604522.
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Barić, D. & Kovačević, B. (2016) Cyclopropenimine as pincer ligand and strong electron donor in proton sponges. Journal of physical organic chemistry, 29 (12), 750-758 doi:10.1002/poc.3579.
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Tomić, A., Kovačević, B. & Tomić, S. (2016) Concerted nitrogen inversion and hydrogen bonding to Glu451 are responsible for protein-controlled suppression of the reverse reaction in the human DPP III. Physical Chemistry Chemical Physics, 18 (39), 27245-27256 doi:10.1039/C6CP04580D.
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Barić, D. & Kovačević, B. (2016) Designing a next generation of proton sponges: cyclopropeniminophosphazenes as the strongest pincer ligands. Tetrahedron letters, 57 (3), 442-445 doi:10.1016/j.tetlet.2015.12.054.
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Dragičević, I., Barić, D., Kovačević, B., Golding, B. & Smith, D. (2015) Non-enzymatic Ribonucleotide Reduction in the Prebiotic Context. Chemistry : a European journal, 21 (16), 6132-6143 doi:10.1002/chem.201405741.
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Kobetić, R., Kazazić, S., Kovačević, B., Glasovac, Z., Krstulović, L., Bajić, M. & Žinić, B. (2015) Mass Spectrometry and Theoretical Studies on N-C Bond Cleavages in the N-sulfonylamidino Thymine Derivatives. Journal of the American Society for Mass Spectrometry, 26 (5), 833-842 doi:10.1007/s13361-014-1068-8.
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Brkić, H., Kovačević, B. & Tomić, S. (2015) Human 3-hydroxyanthranilate 3, 4-dioxygenase (3HAO) dynamics and reaction, a multilevel computational study. Molecular biosystems, 11 (3), 898-907 doi:10.1039/C4MB00668B.
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Barić, D. & Kovačević, B. (2014) Towards the Strongest Neutral Organic Superbases Based on Intramolecular H-bonds. Croatica chemica acta, 87 (4), 459-464 doi:10.5562/cca2490.
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Barić, D., Dragičević, I. & Kovačević, B. (2014) Cyclopropenimine as a hydrogen bond acceptor— towards the strongest non-phosphorus superbases. Tetrahedron, 70 (45), 8571-8576 doi:10.1016/j.tet.2014.09.068.
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Kovačević, B., Schorr, P., Qi, Y. & Volmer, D. (2014) Decay Mechanisms of Protonated 4-Quinolone Antibiotics After Electrospray Ionization and Ion Activation. Journal of the American Society for Mass Spectrometry, 25 (11), 1974-1986 doi:10.1007/s13361-014-0972-2.
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Kögel, J., Abacılar, N., Weber, F., Oelkers, B., Harms, K., Kovačević, B. & Sundermeyer, J. (2014) Constrained-Geometry Bisphosphazides Derived from 1, 8-Diazidonaphthalene: Synthesis, Spectroscopic Characteristics, Structural Features, and Theoretical Investigations. Chemistry : a European journal, 20 (20), 5994-6009 doi:10.1002/chem.201304498.
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Kögel, J., Xie, X., Baal, E., Gesevičius, D., Oelkers, B., Kovačević, B. & Sundermeyer, J. (2014) Superbasic Alkyl-Substituted Bisphosphazene Proton Sponges: Synthesis, Structural Features, Thermodynamic and Kinetic Basicity, Nucleophilicity and Coordination Chemistry. Chemistry : a European journal, 20 (25), 7670-7685 doi:10.1002/chem.201402226.
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Kögel, J., Oelkers, B., Kovačević, B. & Sundermeyer, J. (2013) A New Synthetic Pathway to the Second and Third Generation of Superbasic Bisphosphazene Proton Sponges : The Run for the Best Chelating Ligand for a Proton. Journal of the American Chemical Society, 35 (47), 17768-17774 doi:10.1021/ja409760z.
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Barić, D., Dragičević, I. & Kovačević, B. (2013) Design of Superbasic Guanidines: The Role of Multiple Intramolecular Hydrogen Bonds. Journal of organic chemistry, 78 (8), 4075-4082 doi:10.1021/jo400396d.
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Maksić, Z., Kovačević, B. & Vianello, R. (2012) Advances in Determining the Absolute Proton Affinities of Neutral Organic Molecules in the Gas Phase and Their Interpretation : A Theoretical Account. Chemical reviews, 112 (10), 5240-5270 doi:10.1021/cr100458v.
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Dörr, F., Kovačević, B., Maksić, Z., Pinto, E. & Volmer, D. (2011) Intriguing Differences in the Gas-Phase Dissociation Behavior of Protonated and Deprotonated Gonyautoxin Epimers. Journal of the American Society for Mass Spectrometry, 22 (11), 2011-2020 doi:10.1007/s13361-011-0223-8.
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Sandala, G., Kovačević, B., Barić, D., Smith, D. & Radom, L. (2009) On the Reaction of Glycerol Dehydratase with But-3-ene-1, 2-diol. Chemistry : a European journal, 15 (19), 4865-4873 doi:10.1002/chem.200802640.
doi Despotović, I., Kovačević, B. & Maksić, Z. (2007) Hyperstrong Neutral Organic Bases: Phosphazeno azacalix[3](2, 6)pyridines. Organic Letters, 9 (23), 4709-4712.
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Despotović, I., Kovačević, B. & Maksić, Z. (2007) Pyridine and s -triazine as building blocks of nonionic organic superbases - a density functional theory B3LYP study. New Journal of Chemistry, 31 (3), 447-457 doi:10.1039/B617914B.
doi Despotović, I., Kovačević, B. & Maksić, Z. (2007) Derivatives of Azacalix[3](2, 6)pyridine are Strong Neutral Organic Superbases: A DFT Study. Organic Letters, 9 (6), 1101-1104.
Kovačević, B., Despotović, I. & Maksić, Z. (2007) In Quest of Strong Neutral Organic Bases and Superbases - Supramolecular Systems Containing Four Pyridine Subunits. Tetrahedron Letters, 48 (2), 261-264.
Kovačević, B. & Maksić, Z. (2006) High basicity of tris-(tetramethylguanidinyl)phosphine imide in the gas phase and acetonitrile - a DFT study. Tetrahedron Letters, 47, 2553-2555.
Kovačević, B. & Maksić, Z. (2006) High Basicity of Phosphorus Proton Affinity of Tris-(tetramethylguanidinyl)phosphine and Tris-(hexamethyltriaminophosphazenyl)phosphine by the DFT Calculations. Chemical Communications, 14, 1524-1526.
Glasovac, Z., Kovačević, B., Meštrović, E. & Eckert-Maksić, M. (2005) Synthesis and Properties of Novel Guanidine Bases. N, N', N'' tris(3 dimethylaminopropyl)-guanidine. Tetrahedron letters, 46 (50), 8733-8736.
Barić, D., Kovačević, B., Maksić, Z. & Mueller, T. (2005) A Novel Approach in Analyzing Aromaticity by Homo- and Isostructural Reactions: An Ab Initio Study of Fluorobenzenes. The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 109 (46), 10594-10606.
Raab, V., Gauchenova, E., Merkoulov, A., Harms, K., Sundermeyer, J., Kovačević, B. & Maksić, Z. (2005) 1, 8-Bis(hexamethyl-triamino-phosphazenyl)naphthalene, HMPN: A Superbasic Bisphosphazene "Proton Sponge". Journal of the American Chemical Society, 127 (45), 15738-15743.
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Kovačević, B., Rožman, M., Klasinc, L., Srzić, D., Maksić, Z. & Yánez, M. (2005) Gas phase structure of protonated histidine and histidine methyl ester - a combined experimental mass spectrometry and theoretical ab initio study. The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 109 (37), 8329-8335 doi:10.1021/jp053288t.
doi Gattin, Z., Kovačević, B. & Maksić, Z. (2005) Cooperative intramolecular hydrogen bonding effect and basicity - An ab initio and DFT study of the superbasic properties of N-dimethylaminoalkyl-2, 3-diamino-cyclopropeneimines. European journal of organic chemistry, -, 3206-3213.
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Vianello, R., Kovačević, B., Ambrožić, G., Mavri, J. & Maksić, Z. (2004) Hydrogen bonding in complex of serine with histidine : computational and spectroscopic study of model compounds. Chemical physics letters, 400 (1-3), 117-121 doi:10.1016/j.cplett.2004.10.089.
doi Kovačević, B., Barić, D., Maksić, Z. & Mueller, T. (2004) Dominant Role of the Pi Framework in Cyclobutadiene. Journal of Physical Chemistry A, 108, 9126-9133.
Kovačević, B., Barić, D., Maksić, Z. & Müller, T. (2004) The Origin of Aromaticity - The Important Role of the Sigma Electrons in Benzene. ChemPhysChem, 5, 1352-1364.
Sleno, L., Kovačević, B., Maksić, Z. & Volmer, D. (2004) Gas-phase Dissociation Reactions of Protonated Saxitoxin and Neosaxitoxin. Journal of the American Society for Mass Spectrometry, 15, 462-477.
Kovačević, B., Barić, D. & Maksić, Z. (2004) Basicity of Exceedingly Strong Non-ionic Organic Bases in Acetonitrile - Verkade's Superbase and Some Related Phosphazenes. New journal of chemistry, 28, 284-288.
Raab, V., Harms, K., Sundermeyer, J., Kovačević, B. & Maksić, Z. (2003) 1, 8-Bis(dimethylethyleneguanidino)naphthalene, DMEGN: Tailoring the Basicity of Bisguanidine "Proton Sponges" by Experiment and Theory. Journal of organic chemistry, 68 (23), 8790-8797.
Kovačević, B., Maksić, Z. & Primorac, M. (2003) Acidity of Substituted Benzenes - An Ab Initio Study of the Influence of Methoxy, Trifluoromethyl and Trifluoromethoxy Groups by Novel Trichotomy Formula. European journal of organic chemistry, 19 (18), 3777-3783.
Kovačević, B., Liebman, J. & Maksić, Z. (2002) Nibbering's C7H7N: an ab initio study of the structure and electronic properties of benzaldimine and its protonated ion. Journal of Chemical Society Perkin Trans 2, 9 (-), 1544-1548.
Kovačević, B., Maksić, Z., Vianello, R. & Primorac, M. (2002) Computer Aided Design of Organic Superbases - The Role of Intramolecular Hydrogen Bonding. New Journal of Chemistry, 26, 1329-1334.
Vianello, R., Kovačević, B. & Maksić, Z. (2002) In Search for Neutral Organic Superbases - Iminopolyenes and Their Amino Derivatives. New Journal of Chemistry, 26, 1324-1328.
Kovačević, B. & Maksić, Z. (2002) The Proton Affinity of the Superbase 1, 8-Bis(tetramethylguanidino)naphthalene and Some Related Compounds - A Theoretical Study. Chemistry - A European Journal, 8 (7), 1694-1702.
Kovačević, B., Glasovac, Z. & Maksić, Z. (2002) The Intramolecular Hydrogen Bond and Intrinsic Proton Affinity of Neutral Organic Molecule: N, N', N''-tris(3-aminopropyl)guanidine and Some Related Systems. Journal of Physical Organic Chemistry, 15 (11), 765-774.
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Kovačević, B., Maksić, Z. & Vianello, R. (2001) The Proton Affinity of Some Extended pi-Systems Involving Guanidine and Cyclopropenimine Subunits. Journal of the Chemical Society. Perkin Transactions 2, - (-), 886-891 doi:10.1039/B101213O.
doi Kovačević, B. & Maksić, Z. (2001) Basicity of some Strong Nitrogen Bases in Acetonitrile. Organic letters, 3 (10), 1523-1526.
Kovačević, B. & Maksić, Z. (2000) Absolute Proton Affinity of Some Polyguanidines. Journal of organic chemistry, 65, 3303-3309.
Maksić, Z., Kovačević, B. & Lesar, A. (2000) Antiaromatic Systems - G2 Studies of Benzene and Cyclobutadiene. Chemical Physics, 253, 59-71.
Maksić, Z. & Kovačević, B. (1999) Neutral vs. Zwitterionic Form of Arginine-An Ab Initio Study. Journal of the Chemical Society. Perkin transactions II,, 2623-2629.
Maksić, Z. & Kovačević, B. (1999) Towards the Absolute Proton Affinities of 20 alpha-Amino Acids. Chemical physics letters, 307, 497-504.
Maksić, Z. & Kovačević, B. (1999) The spatial and electronic structure of highly basic organic molecules: cyclopropeneimines and some related systems. Journal of physical chemistry A, 103 (33), 6678-6684.
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Maksić, Z., Barić, D. & Kovačević, B. (1999) Absolute proton affinities of biphenyl and its derivatives. Journal of the Chemical Society. Perkin transactions. II, 5, 1011-1017 doi:10.1039/A808501C.
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Maksić, Z. & Kovačević, B. (1998) Toward organic superbases: the electronic structure and the absolute proton affinity of quinodiimines and some related compounds. The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102 (37), 7324-7328 doi:10.1021/jp981821h.
doi Kovačević, B., Maksić, Z. & Rademacher, P. (1998) High basicity of alkylated 2-tetrazenes: an ab initio study. Chemical physics letters, 293 (3-4), 245-250.
Kovačević, B. & Maksić, Z. (1998) Toward engineering of very strong organic bases: pronounced proton affinity of molecules possessing imino structural and electronic motif. Chemical physics letters, 288 (2-4), 289-292.
Maksić, Z., Kovačević, B. & Kovaček, D. (1997) Simple Ab Initio Model for Calculating the Absolute Proton Affinity of Aromatics. The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101 (40), 7446-7453.
Maksić, Z., Kovaček, D. & Kovačević, B. (1996) Further Evidence for Existence of the Mills-Nixon Effect - Ab initio study of the Electrophilic Reactivity in Heteroanalogs of Benzocyclopropene. Electronic journal of theoretical chemistry, 1 (1), 65-78.
Conference proceedings papers
Scientific conference proceedings papers
Kovačević, B. & Maksić, Z. (2004) Computational Design of Highly Potent Organic Superbases. U: Wolf, D., Muenster, G. & Kremer, M. (ur.)NIC Symposium 2004.
Theses
Doctoral dissertation
Kovačević, B. (2001) 'The structure and proton affinities of alpha-amino acids', doktorska disertacija, Prirodoslovno matematički fakultet, Zagreb.
Master thesis
Kovačević, B. (1999) 'Computational Design of Organic Superbases', magistarski rad, Prirodoslovno-matematički fakultet, Zagreb.
Membership in professional associations / societies
• Croatian Chemical Society (Chair of the Section for Theoretical and Computational Chemistry)
• Croatian Society for Theoretical and Mathematical Biology