Mario Vazdar - Academia.edu (original) (raw)
Papers by Mario Vazdar
Tetrahedron, 2015
ABSTRACT Application of extremely high pressures on dimethylacetamide (DMA) hemicarceplexes promo... more ABSTRACT Application of extremely high pressures on dimethylacetamide (DMA) hemicarceplexes promotes DMA extrusion and replacement with a solvent molecule at room temperature. Molecular dynamics study of decomplexation of hemicarcerands indicates that favored mechanistic process involves a single-step exchange of DMA with a solvent molecule.
The Journal of Physical Chemistry A
Surface level ozone destruction in polar environments may be initiated by oxidation of bromide io... more Surface level ozone destruction in polar environments may be initiated by oxidation of bromide ions by ozone, ultimately leading to Br2 production. While ab initio calculations are used to support development of atmospheric chemistry models, errors can occur in study of the bromide-ozone reaction due to inappropriate treatment of the many-electron species and the charge nature of the reaction. In this work, a high level ab initio study is used to take into account the electronic correlation and the polarization effects. Our results show three possible pathways for the reaction. In particular, we find that this process, while endothermic on a singlet spin state surface, can be energetically feasible on the triplet surface. The triplet surface can be reached through photo-excitation of ozone or by the spin crossing of the potential energy surface. Since this process is known to occur in the dark, it may be that it occurs after intersystem crossing to a triplet surface. This paper also...
The journal of physical chemistry. A, Jan 10, 2015
Surface level ozone destruction in polar environments may be initiated by oxidation of bromide io... more Surface level ozone destruction in polar environments may be initiated by oxidation of bromide ions by ozone, ultimately leading to Br2 production. Ab initio calculations are used to support the development of atmospheric chemistry models, but errors can occur in study of the bromide-ozone reaction due to inappropriate treatment of the many-electron species and the ionic nature of the reaction. In this work, a high level ab initio study is used to take into account the electronic correlation and the polarization effects. Our results show three possible pathways for the reaction. In particular, we find that this process, though endothermic on the singlet spin state surface, can be energetically feasible on the triplet surface. The triplet surface can be reached through photoexcitation of ozone or by the spin crossing of the potential energy surface. Because this process is known to occur in the dark, it may be that it occurs after intersystem crossing to a triplet surface. This paper...
The Journal of chemical physics, Jan 14, 2014
Time-dependent fluorescence shift (TDFS) of Laurdan embedded in phospholipid bilayers reports on ... more Time-dependent fluorescence shift (TDFS) of Laurdan embedded in phospholipid bilayers reports on hydration and mobility of the phospholipid acylgroups. Exchange of H2O with D2O prolongs the lifetime of lipid-water and lipid-water-lipid interactions, which is reflected in a significantly slower TDFS kinetics. Combining TDFS measurements in H2O and D2O hydrated bilayers with atomistic molecular dynamics (MD) simulations provides a unique tool for characterization of the hydrogen bonding at the acylgroup level of lipid bilayers. In this work, we use this approach to study the influence of fluoride anions on the properties of cationic bilayers composed of trimethylammonium-propane (DOTAP). The results obtained for DOTAP are confronted with those for neutral phosphatidylcholine (DOPC) bilayers. Both in DOTAP and DOPC H2O/D2O exchange prolongs hydrogen-bonding lifetime and does not disturb bilayer structure. These results are confirmed by MD simulations. TDFS experiments show, however, th...
Free Radical Biology and Medicine, 2015
Cholesterol under oxidative stresshow lipid membranes sense oxidation as cholesterol is being rep... more Cholesterol under oxidative stresshow lipid membranes sense oxidation as cholesterol is being replaced by oxysterols, Free Radical Biology and Medicine, http://dx.doi.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014
Hydrogen bonding properties of 2,6- and 3,5-diethynylpyridine were analyzed by exploring of their... more Hydrogen bonding properties of 2,6- and 3,5-diethynylpyridine were analyzed by exploring of their interactions with trimethylphosphate, as hydrogen bond acceptor, or phenol, as hydrogen bond donor, in tetrachloroethene C2Cl4. The employment of IR spectroscopy enabled unravelling of their interaction pattern as well as the determination of their association constants (Kc) and standard reaction enthalpies (ΔrH(⦵)). The association of diethynylpyridines with trimethylphosphate in stoichiometry 1:1 is established through CH⋯O hydrogen bond, accompanied by the secondary interaction between CC moiety and CH3 group of trimethylphosphate. In the complexes with phenol, along with the expected OH⋯N interaction, CC⋯HO interaction is revealed. In contrast to 2,6-diethynylpyridine where the spatial arrangement of hydrogen bond accepting groups enables the simultaneous involvement of phenol OH group in both OH⋯N and OH⋯CC hydrogen bond, in the complex between phenol and 3,5-diethynylpyridine this...
... Sesquinorbornene Framework: A DFT Study # Davor Margetiü,* Mario Vazdar, and Mirjana Eckert–M... more ... Sesquinorbornene Framework: A DFT Study # Davor Margetiü,* Mario Vazdar, and Mirjana Eckert–Maksiü ... [17] M. Kira, T. Maruyama, C. Kabuto, K. Ebata and H. Sakurai, Stable Tetrakis(triarylsilyl)disilenes; Synthesis, X– Ray Structures, and UV/VIS Spectra, Angew. Chem. ...
Page 1. Quantum Chemical Study on the Effects of Incorporation of Silicon and Germanium Bridges o... more Page 1. Quantum Chemical Study on the Effects of Incorporation of Silicon and Germanium Bridges on Pyramidalization of Olefinic Carbon Atoms in Sesquinorbornene Framework Davor Margetić, Mirjana Eckert-Maksić, Ivana ...
Tetrahedron, 2015
ABSTRACT Application of extremely high pressures on dimethylacetamide (DMA) hemicarceplexes promo... more ABSTRACT Application of extremely high pressures on dimethylacetamide (DMA) hemicarceplexes promotes DMA extrusion and replacement with a solvent molecule at room temperature. Molecular dynamics study of decomplexation of hemicarcerands indicates that favored mechanistic process involves a single-step exchange of DMA with a solvent molecule.
The Journal of Physical Chemistry A
Surface level ozone destruction in polar environments may be initiated by oxidation of bromide io... more Surface level ozone destruction in polar environments may be initiated by oxidation of bromide ions by ozone, ultimately leading to Br2 production. While ab initio calculations are used to support development of atmospheric chemistry models, errors can occur in study of the bromide-ozone reaction due to inappropriate treatment of the many-electron species and the charge nature of the reaction. In this work, a high level ab initio study is used to take into account the electronic correlation and the polarization effects. Our results show three possible pathways for the reaction. In particular, we find that this process, while endothermic on a singlet spin state surface, can be energetically feasible on the triplet surface. The triplet surface can be reached through photo-excitation of ozone or by the spin crossing of the potential energy surface. Since this process is known to occur in the dark, it may be that it occurs after intersystem crossing to a triplet surface. This paper also...
The journal of physical chemistry. A, Jan 10, 2015
Surface level ozone destruction in polar environments may be initiated by oxidation of bromide io... more Surface level ozone destruction in polar environments may be initiated by oxidation of bromide ions by ozone, ultimately leading to Br2 production. Ab initio calculations are used to support the development of atmospheric chemistry models, but errors can occur in study of the bromide-ozone reaction due to inappropriate treatment of the many-electron species and the ionic nature of the reaction. In this work, a high level ab initio study is used to take into account the electronic correlation and the polarization effects. Our results show three possible pathways for the reaction. In particular, we find that this process, though endothermic on the singlet spin state surface, can be energetically feasible on the triplet surface. The triplet surface can be reached through photoexcitation of ozone or by the spin crossing of the potential energy surface. Because this process is known to occur in the dark, it may be that it occurs after intersystem crossing to a triplet surface. This paper...
The Journal of chemical physics, Jan 14, 2014
Time-dependent fluorescence shift (TDFS) of Laurdan embedded in phospholipid bilayers reports on ... more Time-dependent fluorescence shift (TDFS) of Laurdan embedded in phospholipid bilayers reports on hydration and mobility of the phospholipid acylgroups. Exchange of H2O with D2O prolongs the lifetime of lipid-water and lipid-water-lipid interactions, which is reflected in a significantly slower TDFS kinetics. Combining TDFS measurements in H2O and D2O hydrated bilayers with atomistic molecular dynamics (MD) simulations provides a unique tool for characterization of the hydrogen bonding at the acylgroup level of lipid bilayers. In this work, we use this approach to study the influence of fluoride anions on the properties of cationic bilayers composed of trimethylammonium-propane (DOTAP). The results obtained for DOTAP are confronted with those for neutral phosphatidylcholine (DOPC) bilayers. Both in DOTAP and DOPC H2O/D2O exchange prolongs hydrogen-bonding lifetime and does not disturb bilayer structure. These results are confirmed by MD simulations. TDFS experiments show, however, th...
Free Radical Biology and Medicine, 2015
Cholesterol under oxidative stresshow lipid membranes sense oxidation as cholesterol is being rep... more Cholesterol under oxidative stresshow lipid membranes sense oxidation as cholesterol is being replaced by oxysterols, Free Radical Biology and Medicine, http://dx.doi.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014
Hydrogen bonding properties of 2,6- and 3,5-diethynylpyridine were analyzed by exploring of their... more Hydrogen bonding properties of 2,6- and 3,5-diethynylpyridine were analyzed by exploring of their interactions with trimethylphosphate, as hydrogen bond acceptor, or phenol, as hydrogen bond donor, in tetrachloroethene C2Cl4. The employment of IR spectroscopy enabled unravelling of their interaction pattern as well as the determination of their association constants (Kc) and standard reaction enthalpies (ΔrH(⦵)). The association of diethynylpyridines with trimethylphosphate in stoichiometry 1:1 is established through CH⋯O hydrogen bond, accompanied by the secondary interaction between CC moiety and CH3 group of trimethylphosphate. In the complexes with phenol, along with the expected OH⋯N interaction, CC⋯HO interaction is revealed. In contrast to 2,6-diethynylpyridine where the spatial arrangement of hydrogen bond accepting groups enables the simultaneous involvement of phenol OH group in both OH⋯N and OH⋯CC hydrogen bond, in the complex between phenol and 3,5-diethynylpyridine this...
... Sesquinorbornene Framework: A DFT Study # Davor Margetiü,* Mario Vazdar, and Mirjana Eckert–M... more ... Sesquinorbornene Framework: A DFT Study # Davor Margetiü,* Mario Vazdar, and Mirjana Eckert–Maksiü ... [17] M. Kira, T. Maruyama, C. Kabuto, K. Ebata and H. Sakurai, Stable Tetrakis(triarylsilyl)disilenes; Synthesis, X– Ray Structures, and UV/VIS Spectra, Angew. Chem. ...
Page 1. Quantum Chemical Study on the Effects of Incorporation of Silicon and Germanium Bridges o... more Page 1. Quantum Chemical Study on the Effects of Incorporation of Silicon and Germanium Bridges on Pyramidalization of Olefinic Carbon Atoms in Sesquinorbornene Framework Davor Margetić, Mirjana Eckert-Maksić, Ivana ...