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U disertaciji je sprovedeno teorijsko istraživanje fizičko-hemijskih svojstavaelektronskog podsistema molekula sumanena. Proračuni su sprovedeni u okvirima DFT i TDDFT teorije sa B3LYP funkcionalom i 6-31Gd, 6-31Gdp i 6-31++Gdp bazisom. Za sveproračune u okvirima navedenog nivoa teorije, korišćen je softverski paket Gaussian03.Ispitana su: strukturna i optička (zajedno sa nelinearnim) svojstva sumanena i njegovihderivata dobijenih modifikovanjem sa atomima bora iazota, aromatična i inverziona svojstvasvojstva sumanena i njegovih derivata, adsorpciona svojstva sumanena prema molekulimaH2, CO, CO2i NH3i uticaj spoljašnjeg električnog polja na svojstva sumanena.Prema dobijenim rezultatima, fundamentalna fizičko-hemijska svojstva molekulasumanena mogu se efikasno i fino podešavati supstitucijom i disupstitucijom hetero-atomimabora i azota. Dubina i inverziona barijera sumanena se na ovaj način može menjati u obasmera. Pokazalo se da su ova dva parametra u korelaciji, s obzirom da inverziona barijeraskoro potpuno zavisi od dubine sumanena. Slično je i sa aromatičnim svojstvima prstenova,koja se u zavisnosti od broja uvedenih hetero-atomamenja od aromatične preko nearomatičnedo antiaromatične prirode. Optička svojstva su, pomenutim modifikacijama, takođe značajnopoboljšana: apsorpcioni pikovi kod UV/Vis spektra se pomeraju ka vidljivoj oblasti, dok jehiperpolarizibilnost sumanena i derivata sa jednim atomom bora viša od referentnogmolekula uree, respektivno, 9 i 49 puta.Prema dobijenim rezultatima, adsorpciona svojstva sumanena su veoma kompetitivnasa ostalim organskim molekulima kao što su ugljenične nanotube i fuleren C60, usledpostojanja značajnog dipolnog momenta zbog specifične geometrije. Posebno se ističupozitivna adsorpciona svojstva prema molekulima H2i CO. Dok je prvo pomenuti bitan saenergetskog aspekta, specifičnost drugog molekula se ogleda u činjenici da ne može bitiadsorbovan od strane ugljeničnih nanotuba.Potencijal sumanena, posebno u oblasti organske elektronike, dodatno ističu i rezultatiispitivanja uticaja spoljašnjeg električnog polja. Naime, dobijeni rezultati ukazuju da sespecifična (posebno adsorpciona) svojstva sumanena mogu dodatno poboljšati primenomslabog, i eksperimentalno lako ostvarljivog, električnog polja, jer se intenzivira razdvajanjenaelektrisanja., Theoretical investigation of physicochemical properties of electron subsystem ofsumanene molecule has been conducted in this doctoral work. Calculations are performedwithin DFT and TD-DFT with B3LYP functional and 6-31Gd, 6-31Gdp i 6-31++Gdp basissets. For all calculations, on the mentioned level of theory, Gaussian03software package wasused. Investigation encompassed: structural and optical (including nonlinear) properties ofsumanene and its derivatives obtained by modification with boron and nitrogen atoms,aromatic and bowl to bowl inversion properties of sumanene and its derivatives, adsorptionproperties of sumanene towards H2, CO, CO2i NH3molecules and the influence of externalelectric field to the properties of sumanene.According to obtained results, fundamental physicochemical properties of sumanenemolecule could be efficiently and finely adjusted with the monosubstitution and disubstitutionwith hetero-atoms of boron and nitrogen. Bowl depth and bowl to bowl inversion barriercould be tuned in both directions. It was demonstrated that these two parameters arecorrelated, since bowl to bowl inversion barrier principally depends on the fourth power ofbowl depth. Similar situation is with aromatic nature of sumanene rings, which change,depending on the number of introduced boron and nitrogen atoms, from aromatic throughnon-aromatic towards anti-aromatic nature. Thanks to mentioned modifications, opticalproperties are improved as well: absorption peaks in UV/Vis spectra shift towards visiblearea, while hyperpolarizabilities of sumanene and its derivative containing one boron atomare higher than hyperpolarizability of referent molecule of urea, respectively, 9 and 49 times.Thanks to significant dipole moment due to the specific geometry, nvestigated adsorption properties of sumanene are very competitive to the other organic molecules suchas carbon nanotubes and fullerene C60. Positive adsorption properties of sumanene towards H2and CO molecules are distinguished. While the H2molecule is important from the energeticaspects, specificity of CO molecules is that it can’t be adsorbed by carbon nanotubes.Potential of sumanene, especially in the field of organic electronics, is emphasizedthrough the obtained results related to the investigation of the influence of external electricfield. Obtained results indicate that specific (especially adsorption) properties of sumanenecould be additionally improved by application of weak, and experimentally easily achievable,external electric field, due to the higher charge separation.&nbsp

U disertaciji je sprovedeno teorijsko istraživanje fizičko-hemijskih svojstavaelektronskog podsistema molekula sumanena. Proračuni su sprovedeni u okvirima DFT i TDDFT teorije sa B3LYP funkcionalom i 6-31Gd, 6-31Gdp i 6-31++Gdp bazisom. Za sveproračune u okvirima navedenog nivoa teorije, korišćen je softverski paket Gaussian03.Ispitana su: strukturna i optička (zajedno sa nelinearnim) svojstva sumanena i njegovihderivata dobijenih modifikovanjem sa atomima bora iazota, aromatična i inverziona svojstvasvojstva sumanena i njegovih derivata, adsorpciona svojstva sumanena prema molekulimaH2, CO, CO2i NH3i uticaj spoljašnjeg električnog polja na svojstva sumanena.Prema dobijenim rezultatima, fundamentalna fizičko-hemijska svojstva molekulasumanena mogu se efikasno i fino podešavati supstitucijom i disupstitucijom hetero-atomimabora i azota. Dubina i inverziona barijera sumanena se na ovaj način može menjati u obasmera. Pokazalo se da su ova dva parametra u korelaciji, s obzirom da inverziona barijeraskoro potpuno zavisi od dubine sumanena. Slično je i sa aromatičnim svojstvima prstenova,koja se u zavisnosti od broja uvedenih hetero-atomamenja od aromatične preko nearomatičnedo antiaromatične prirode. Optička svojstva su, pomenutim modifikacijama, takođe značajnopoboljšana: apsorpcioni pikovi kod UV/Vis spektra se pomeraju ka vidljivoj oblasti, dok jehiperpolarizibilnost sumanena i derivata sa jednim atomom bora viša od referentnogmolekula uree, respektivno, 9 i 49 puta.Prema dobijenim rezultatima, adsorpciona svojstva sumanena su veoma kompetitivnasa ostalim organskim molekulima kao što su ugljenične nanotube i fuleren C60, usledpostojanja značajnog dipolnog momenta zbog specifične geometrije. Posebno se ističupozitivna adsorpciona svojstva prema molekulima H2i CO. Dok je prvo pomenuti bitan saenergetskog aspekta, specifičnost drugog molekula se ogleda u činjenici da ne može bitiadsorbovan od strane ugljeničnih nanotuba.Potencijal sumanena, posebno u oblasti organske elektronike, dodatno ističu i rezultatiispitivanja uticaja spoljašnjeg električnog polja. Naime, dobijeni rezultati ukazuju da sespecifična (posebno adsorpciona) svojstva sumanena mogu dodatno poboljšati primenomslabog, i eksperimentalno lako ostvarljivog, električnog polja, jer se intenzivira razdvajanjenaelektrisanja., Theoretical investigation of physicochemical properties of electron subsystem ofsumanene molecule has been conducted in this doctoral work. Calculations are performedwithin DFT and TD-DFT with B3LYP functional and 6-31Gd, 6-31Gdp i 6-31++Gdp basissets. For all calculations, on the mentioned level of theory, Gaussian03software package wasused. Investigation encompassed: structural and optical (including nonlinear) properties ofsumanene and its derivatives obtained by modification with boron and nitrogen atoms,aromatic and bowl to bowl inversion properties of sumanene and its derivatives, adsorptionproperties of sumanene towards H2, CO, CO2i NH3molecules and the influence of externalelectric field to the properties of sumanene.According to obtained results, fundamental physicochemical properties of sumanenemolecule could be efficiently and finely adjusted with the monosubstitution and disubstitutionwith hetero-atoms of boron and nitrogen. Bowl depth and bowl to bowl inversion barriercould be tuned in both directions. It was demonstrated that these two parameters arecorrelated, since bowl to bowl inversion barrier principally depends on the fourth power ofbowl depth. Similar situation is with aromatic nature of sumanene rings, which change,depending on the number of introduced boron and nitrogen atoms, from aromatic throughnon-aromatic towards anti-aromatic nature. Thanks to mentioned modifications, opticalproperties are improved as well: absorption peaks in UV/Vis spectra shift towards visiblearea, while hyperpolarizabilities of sumanene and its derivative containing one boron atomare higher than hyperpolarizability of referent molecule of urea, respectively, 9 and 49 times.Thanks to significant dipole moment due to the specific geometry, nvestigated adsorption properties of sumanene are very competitive to the other organic molecules suchas carbon nanotubes and fullerene C60. Positive adsorption properties of sumanene towards H2and CO molecules are distinguished. While the H2molecule is important from the energeticaspects, specificity of CO molecules is that it can’t be adsorbed by carbon nanotubes.Potential of sumanene, especially in the field of organic electronics, is emphasizedthrough the obtained results related to the investigation of the influence of external electricfield. Obtained results indicate that specific (especially adsorption) properties of sumanenecould be additionally improved by application of weak, and experimentally easily achievable,external electric field, due to the higher charge separation.&nbsp