Zobrazeno 1 - 10
of 232
pro vyhledávání: '"Zvonimir B. Maksić"'
Autor:
Zvonimir B. Maksić, Nena Radić
Gas-phase proton affinities (PAs) and hydride affinities (HAs) of organic bases possessing an allene moiety and substituted with methyl, dimethylamino, cyano, and vinyl substituents were examined with the B3LYP/6-311+G(2df, p)//B3LYP/6- 31G(d) model.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e8e5917a47ed57f3aad0f8b0dc5fafc
https://doi.org/10.1021/acs.joc.8b02641
https://doi.org/10.1021/acs.joc.8b02641
Autor:
Zvonimir B. Maksić, Nena Radić
Publikováno v:
Journal of Physical Organic Chemistry. 25:1168-1176
The gas-phase proton affinities (PAs) for a set of molecules with vinamidine structure are considered and their basicities in acetonitrile. It is shown that introducing double bonds to the imidazoline rings at the proton attachment site resulted in d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6adb41753cc65214c5f96f08c142ff0c
https://doi.org/10.1002/poc.2980
https://doi.org/10.1002/poc.2980
Publikováno v:
Chemical Reviews. 112:5240-5270
A magnificent edifice called acid/base chemistry is rooted in a single proton, small in size but of enormous importance. The upper floors of this building are reserved for biochemistry, while the penthouse belongs to life science. The edifice will gr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::24de4b10ce691bdf2ef9eca3b834fb63
https://doi.org/10.1021/cr100458v
https://doi.org/10.1021/cr100458v
Autor:
Zvonimir B. Maksić, Danijela Barić
Publikováno v:
Tetrahedron Letters. 49:1428-1431
The origin of the angular strain is studied in deformed methane and cyclohexane selected as the model systems par excellence. It is shown that the electron correlation contribution to the angular strain is negligible. Analysis of the Hartree–Fock e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed5064be0efb8edd1b486d3985ea1062
https://doi.org/10.1016/j.tetlet.2007.12.036
https://doi.org/10.1016/j.tetlet.2007.12.036
Autor:
Zvonimir B. Maksić, Robert Vianello
Publikováno v:
The Journal of Physical Chemistry A. 111:11718-11724
Deprotonation enthalpies and the gas-phase acidities of 24 inorganic acids are calculated by using composite G3 and G2 methodologies. The computed values are in very good accordance with available measured data. It is found that the experimental Delt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a0a8be33f073ce753c1bc3f9aff9460f
https://doi.org/10.1021/jp0756606
https://doi.org/10.1021/jp0756606
Autor:
Robert Vianello, Zvonimir B. Maksić
Publikováno v:
Structural Chemistry. 18:821-826
The structure and aromatic properties of Rees hydrocarbons 7bH-cyclopent[cd]indene and its benzo-annelated derivative 1a and 2a, respectively, are examined by the B3LYP/6−31+G(d) calculations employing HOMA criterion of Krygowski and coworkers. It
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::299b754d093a40418577cd71bf23369f
https://doi.org/10.1007/s11224-007-9233-3
https://doi.org/10.1007/s11224-007-9233-3
Publikováno v:
European Journal of Organic Chemistry. 2007:3402-3413
The gas-phase proton affinities and basicities of a large number of extended polycyclic π systems possessing a carbonyl oxygen head serving as a basic proton scavenger are explored by using DFT at the B3LYP/6-311+G(d,p)//B3LYP/6-31+G(d) level of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee1c098cb08ad1d9004dbddb037f1d54
https://doi.org/10.1002/ejoc.200700132
https://doi.org/10.1002/ejoc.200700132
Publikováno v:
European Journal of Organic Chemistry. 2007:3173-3178
The multireference average quadratic couple cluster method is employed in exploring the [2.2.2]propellane 1 isomerism as well as the accompanying Grob-type fragmentation. It is shown that the open form 2 is more stable than the conventional closed pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e9f2966f8d4667526a1ccba4f63689eb
https://doi.org/10.1002/ejoc.200700124
https://doi.org/10.1002/ejoc.200700124
Publikováno v:
Tetrahedron Letters. 48:261-264
It is shown by a reliable DFT method that supramolecular structures 1 and 2, constructed using pyridine as an essential building block, act as powerful neutral organic superbases in the gas phase and in acetonitrile due to cationic resonance and hydr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::427e76593a5cdad16df22945cba697c0
https://doi.org/10.1016/j.tetlet.2006.11.046
https://doi.org/10.1016/j.tetlet.2006.11.046
Autor:
Robert Vianello, Zvonimir B. Maksić
Publikováno v:
Pure and Applied Chemistry. 79:1003-1021
Some of the most important aspects of modeling in chemistry are discussed in detail. It is argued that the interpretive side of (quantum) chemistry is indispensable, since it gives sense to a myriad of experimental and computational results. The usef
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c156d432bea459429e2e5d9d38fca843
https://doi.org/10.1351/pac200779061003
https://doi.org/10.1351/pac200779061003