Izbornik
 
PROJEKT ORGMOL
 

PROJEKT ORGMOL

Trajanje:
01.09.2014.-30.11.2018.

 

Financiranje / Funding:
HRVATSKA ZAKLADA ZA ZNANOST

 

 

 

 

 

 

VODITELJ PROJEKTA / PRINCIPAL INVESTIGATOR

Hrvoj Vančik

 

INSTITUCIJE KOJE SUDJELUJU U PROJEKTU / INSTITUTIONS
Sveučilište u Zagrebu, Prirodoslovno-matematički fakultet


NAZIV PROJEKTA / PROJECT TITLE
Organic molecules in condensed phase: interactions and modeling


SAŽETAK / ABSTRACT

The study of interactions of organic molecules in condensed phase holds a central position in the understanding of the relationship between chemical structure and properties of new materials. It is one of the fastest growing scientific areas with impact on electronics, nanoscience and medicine.

This project will consist of two parallel research pathways. The first will include study of organic reaction mechanisms in the solid state, and the second will deal with the theoretical study of mechanisms in the solution.

Mechanisms of the solid-state processes cannot be interpreted using the established concepts of reaction mechanisms because the phase change plays the crucial role in determining reaction kinetics and the structure of the products. Until now, papers published in this field represent mostly kinetics of phase transformations and descriptions of kinetic data by various mathematical models. This macroscopic approach has resulted in poor understanding of structural changes at the molecular level.

We propose investigations of solid-state reactions based on our recent discoveries and explanations of mechanisms of dimerization and polymerization of nitroso compounds. Using this established approach and corresponding molecular models, we plan to develop a mechanistic concept of the solid-state reactions, and use it to design novel supramolecular structures.

The starting point of our investigations of organic reaction mechanisms in the solution will be development of a new cluster-continuum solvation model. It will generate the most important solute-solvent molecules clusters, allowing realistic estimates of standard Gibbs energies of involved species and the prediction of kinetic and thermodynamic data. The approach will be tested on several model problems, and then used in the analysis of representative organic mechanisms, both in solution and solid state.

 

PROJEKTNI TIM / PROJECT TEAM

Zlatko Mihalić, Ivana Biljan, Ivan Kodrin, Igor Rončević, Katarina Varga, Petar Bibulić

 

PUBLIKACIJE

  1. M. Kovačević, I. Kodrin, S. Roca, K. Molčanov, Y. Shen, B. Adhikari, H.-B. Kraatz, L. Barišić, Helically chiral peptides that contain ferrocene-1, 1′-diamine scaffold as a turn inducer, Chemistry : a European journal 23 (2017) 43 1037-1039.
  2. P. Bibulić, I. Rončević, V. Bermanec, H. Vančik, Polymerization of 1,4-dinitrosobenzene: Kinetics and Submicrocrystal Structure, Croatica chemica acta 90 (2017) 3.
  3. N. Smrečki, B.-M. Kukovec, I. Rončević, Z. Popović, New coordination modes of iminodiacetamide type ligands in palladium(II) complexes: crystallographic and DFT studies, Structural chemistry 17 (2017) 1018 1-12.
  4. N. Smrečki, I. Rončević, Z. Popović, Vibrational Spectroscopic Characterization and DFT Study of Palladium(ii) Complexes with N-Benzyliminodiacetic Acid
    Derivatives, Aust. J. Chem. 69 (2016) 1285-1291.
  5. S. Roca, D. Vikić-Topić, J. Plavec, P. Šket, Z. Mihalić, D. Matković- Čalogović, Z. Popović, Structural diversity of the Ag coordination sphere in complexes of silver(I) nitrate with 3-halopyridine. Characterization of the complexes in solution and in the solid state, Polyhedron 109 (2016) 166-175.
  6. M. Čakić Semenčić, I. Kodrin, L. Barišić, M. Nuskol, A. Meden, Synthesis and Conformational Study of Monosubstituted Aminoferrocene-Based Peptides Bearing Homo- and Heterochiral Pro-Ala Sequences, Eur. J. Inorg. Chem. (2016)
  7. K. Varga, H. Vančik, Topochemical effect in thermal EZ isomerization of azodioxides in solid state, J. Phys. Org. Chem. 29 (2016) 214-220.
  8. P. Bibulić, I. Rončević, K. Varga, Z. Mihalić, H. Vančik, Structure and topochemistry of azodioxide oligomers in solid state, J. Mol. Struct. 1104 (2016) 85–90.
  9. M. Tomin, I. Rončević, Z. Mihalić, Comparison of DFT methods for the investigation of the reduction mechanisms of aromatic nitro and nitroso compounds, Croat. Chem. Acta. 89 (2016) 1–5.
  10. M. Kovačević, I. Kodrin, M. Cetina. I. Kmetič, T. Murati, M. Čakić Semenčić, S. Roca, L. Barišić, The conjugates of ferrocene-1,1′-diamine and amino acids. A novel synthetic approach and conformational analysis, Dalton Trans. 44 (2015) 16405–16420.
  11. K. Varga, J. Volarić, H. Vančik, Crystal disordering and organic solid-state reactions, CrystEngComm 17 (2015) 1434–1438.
  12. M. Čakić Semenčić, V. Kovač, I. Kodrin, L. Barišić, V. Rapić, Synthesis of bioconjugates derived from 1-acetyl-1'aminoferrocene and α-amino acids, Eur. J. Inorg. Chem. 1 (2015) 112–123.


KONFERENCIJE

  1. H. Vančik, Workshop: Basic ideas in philosophy of chemistry, Math/Chem/Comp, Book of Abstracts, H. Vančik, J. Cioslowski, Zagreb, 2017, 31-31.
  2. H. Vančik, Aromatic C-nitroso compounds and their dimers: a model for probing the physical organic chemistry of reactions in crystalline molecular solids, SCIRES, Book of Abstracts, K. Užarević, Zagreb, 2017, 30-30.
  3. H. Vančik, Aromatic C-­Nitroso Compounds and their Dimers: A Model for Physical Organic Chemistry of Reactions in Crystalline Molecular Solids, European Symposium on Organic Reactivity, Book of Abstracts, A. O'Donoghue, D.R.W. Hodgson, David R.W. (ur.), Durham, Velika Britanija: Durham University, 2017, 87-87.
  4. I. Kodrin, M. Čakić-Semenčić, L. Barišić, Ferrocene derivatives as flexible model systems to study the effect of chirality on hydrogen-­bonding patterns, European Symposium on Organic Reactivity, Book of Abstracts, A. O'Donoghue, D.R.W. Hodgson, David R.W. (ur.), Durham, Velika Britanija: Durham University, 2017, SP16-SP16
  5. I. Biljan, P. Bibulić, I. Rončević, K. Varga, H. Vančik, Dimerization of aromatic C-nitroso compounds as a route to new supramolecular architectures, European Symposium on Organic Reactivity, Book of Abstracts, A. O'Donoghue, D.R.W. Hodgson, David R.W. (ur.), Durham, Velika Britanija: Durham University, 2017, SP6-SP6.
  6. I. Biljan, I. Rončević, P. Bibulić, H. Vančik, NMR and computational study of monomer-dimer equilibrium of aromatic dinitroso compounds, Book of abstracts, D. Namjesnik, K. Pičuljan, N. Bregović, P. Novak (ur.) ,Zagreb, Department of Chemistry Faculty of Science, University of Zagreb, Croatia, 2017. 42-42.
  7. I. Biljan, N. Lešić; P. Bibulić; H. Vančik, Solid-state chemistry of p-iodonitrosobenzene25. hrvatski skup kemičara i kemijskih inženjera, Book of Abstracts, M. Đaković, S. Miljanić, A. Šantić, R. Vianello (ur.), Zagreb, HDKI, 2017, 156-156.
  8. I. Kodrin, V. Kovač, L. Barišić, K. Molčanov, Dinuclear ferrocene derivatives as a model system to study the effect of variable spacer length on hydrogen bond patterns, 25. hrvatski skup kemičara i kemijskih inženjera, Book of Abstracts, M. Đaković, S. Miljanić, A. Šantić, R. Vianello (ur.), Zagreb, HDKI, 2017, 160-160.
  9. I. Rončević, P. Bibulić, H. Vančik, Kinetics of chemical reactions in the solid- state: A versatile model based on dynamic cooperativity, 25. hrvatski skup kemičara i kemijskih inženjera, Book of Abstracts, M. Đaković, S. Miljanić, A. Šantić, R. Vianello (ur.), Zagreb, HDKI, 2017, 82-82.
  10. I. Rončević, P. Bibulić, H. Vančik, A new kinetic model for solid-state reactions, e-WISPOC, 2017, Book of Abstracts, M. Mba (ur.), Bressanone, Italija, 2017, 51-51.
  11. T. Klačić, I. Biljan, M. Kralj, Dimerizacija derivata dinitrozobenzena na površini zlata, 2016, 3. Simpozij studenata kemičara, Knjiga sažetaka, Zagreb, 45-45.
  12. M. Bubaš, I. Rončević, Z. Mihalić, The investigation of aniline and hydroxylaniline microsolvation using a new cluster-continuum method, 2016, Math/Chem/Comp, Book of Abstracts, Zagreb, 6-6.
  13. L. Barišić, M. Čakić Semenčić, I. Kodrin, Synthesis and conformational analysis of ferrocene peptidomimetics, 2016, Synthesis and biomedical applications of tumor-targeting peptidomimetics,  Book of Abstracts, Bologna, 23-23.
  14. H. Vančik, Ontological status of chemical formula, 2016, Math/Chem/Comp, Book of Abstracts, Zagreb, 38-38.
  15. I. Rončević, Z. Mihalić, Modeling the structure and reactivity of organic compounds using a new cluster-continuum solvation method, 2016, Math/Chem/Comp, Book of Abstracts, Zagreb, 5-5.
  16. I. Kodrin, M. Čakić Semenčić, L. Barišić, The role of the amino acid chirality as the potential promoter of different types of turns in ferrocene peptides, 2016, Math/Chem/Comp, Zagreb, Book of Abstracts, 4-4.
  17. P. Bibulić, M. Špadina, I. Biljan, I. Rončević, H. Vančik,  Aromatic dinitroso compounds as supramolecular building blocks,  2016, Math/Chem/Comp, Book of Abstracts, Zagreb, 9-9.
  18. I. Biljan, T. Klačić, M. Kralj, H. Vančik, Aromatic C-nitroso compounds as building blocks for new supramolecular assemblies, 2016, Math/Chem/Comp, Book of Abstracts, Zagreb, 10-10.
  19. P. Bibulić, I. Biljan, H. Vančik, Low-temperature NMR investigation of aliphatic C- nitroso compounds, 2016, European-Winter School on Physical Organic Chemistry, Book of Abstracts, Bressanone.
  20. K. Varga, H. Vančik, Thermal E-Z Isomerization of Aromatic Azodioxides in Solid State, 2015, European Symposium on Organic Reactivity-ESOR, Book of Abstracts, 2015, Kiel, 182–182.
  21. P. Bibulić, I. Rončević, K. Varga, Z. Mihalić, Kinetics of formation of polybenzene azodioxide, 2015, Math/Chem/Comp, Book of Abstracts, Zagreb, 19–19.
  22. Z. Mihalić, A (very) short introduction to computational chemistry, 2015, Math/Chem/Comp, Book of Abstracts, Zagreb, 18–18.
  23. K. Varga, P. Bibulić, I. Rončević, H. Vančik, Chemical bonds and topochemical effects, 2015, Math/Chem/Comp, Book of Abstracts, Zagreb, 17–17.
  24. P. Bibulić, I. Rončević, K. Varga, Z. Mihalić, H. Vančik, Polymerization and depolymerization of 1, 4-dinitrosobenzene, 2015, XXIV Hrvatski skup kemičara i kemijskih inženjera, Book of Abstracts, Š. Ukić, T. Bolanča (ur.), Zagreb : HDKI, 159–159.
  25. K. Varga, H. Vančik, Mechanism of thermally induced solid-state E-Z isomerization of 3-halogenonitrosobenzenes, 2015, XXIV Hrvatski skup kemičara i kemijskih inženjera, Book of Abstracts, Š. Ukić, T. Bolanča (ur.), Zagreb : HDKI, 131–131.
  26. M. Tomin, I. Rončević, Z. Mihalić, Računalno proučavanje mehanizma redukcije nitrobenzena, 2015, XXIV Hrvatski skup kemičara i kemijskih inženjera, Book of Abstracts, Š. Ukić, T. Bolanča (ur.), Zagreb : HDKI, 138–138.

OSTALE AKTIVNOSTI

  1. Obrana diplomskog rada: Matej Bubaš, NCU analiza u kvantno-kemijskom modeliranju mikrosolvatacije, Zagreb, 29.09.2017.
  2. Obrana diplomskog rada: Mateja Pisačić, Sinteza, karakterizacija i konformacijska analiza novih derivata aromatskih trinitrozo i azo spojeva, Zagreb, 19.09.2017.
  3. Nagrada za najbolje postersko priopćenje skupa Solid-state Science & Research, K. Varga, B. Bogović, P. Bibulić, H. Vančik, The role of topochemical effects on energetics of solid-state reactions, 30. lipnja 2017. Zagreb.
  4. Rad nagrađen Rektorovnom nagradom Sveučilišta u Zagrebu za akademsku godinu 2016./2017., Mateja Pisačić, Kinetika dimerizacije 2-nitorzopiridina i njegovih derivata u čvrstom stanju.
  5. Obrana diplomskog rada: Marija Sokolović, Pristup sintezi 4-nitrozoazobenzena, Zagreb, 23.05.2016.
  6. Rad nagrađen Rektorovnom nagradom Sveučilišta u Zagrebu za akademsku godinu 2015./2016., Tin Klačić, Dimerizacija derivata dinitrozobenzena na površini zlata.
  7. Rad nagrađen Rektorovnom nagradom Sveučilišta u Zagrebu za akademsku godinu 2015./2016., Matej Bubaš, Proučavanje mikrosolvatacije anilina i hidroksianilina novom klater-kontinuum metodom solvatacije.
  8. Obrana diplomskog rada: Mario Špadina, Priprava i karakterizacija novih derivata aromatskih C-nitrozo spojeva, Zagreb, 18.12.2015.

Tražilica
 

 

 

Sva prava pridržana. Kemijski odsjek Prirodoslovno-matematičkog fakulteta
Sveučilište u Zagrebu