TY  - CONF
AU  - Radovanović, Marko
AU  - Filipović, Ignjat
AU  - Djukić, Maja
AU  - Ristić, Marija
AU  - Zlatar, Matija
AU  - Matović, Zoran
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6722
AB  - This study explores the significance of density functional theory (DFT) calculations with relativistic effects for two ethylenediaminetetraacetate (edta) type complexes: trans(O5)-[M(eddadp)]- (M = Rh3+, Co3+). Relativistic effects affect the electronic structure of a molecule and, thus, its chemical and spectroscopic properties. With the use of scalar relativistic corrections (SR-ZORA), as implemented in the ADF package, with the B3LYP functional, the TZP basis set and the COSMO solvation model, structural analyses show improved predictions for the geometries of both complexes. In the case of the Rh3+ complex, the differences in metal-ligand bond lengths with and without the relativistic effects were small. In the case of the Co3+ complex, the changes in metal-ligand bond lengths due to the relativistic effects were slightly more pronounced. Compared to experimental values, excitation energies are better when including relativistic corrections, especially for the Rh3+ complex. These results indicate the importance of relativistic DFT calculations for heavy element compounds.
PB  - Kragujevac, Serbia : Institute for Information Technologies, University of Kragujevac
C3  - 2nd International Conference on Chemo and  Bioinformatics - Book of proceedings,  September 28-29, 2023. Kragujevac, Serbia
T1  - Relativistic DFT calculation and their effect on the accuracy of results
SP  - 653
EP  - 656
DO  - 10.46793/ICCBI23.653R
ER  - 

@conference{
author = "Radovanović, Marko and Filipović, Ignjat and Djukić, Maja and Ristić, Marija and Zlatar, Matija and Matović, Zoran",
year = "2023",
abstract = "This study explores the significance of density functional theory (DFT) calculations with relativistic effects for two ethylenediaminetetraacetate (edta) type complexes: trans(O5)-[M(eddadp)]- (M = Rh3+, Co3+). Relativistic effects affect the electronic structure of a molecule and, thus, its chemical and spectroscopic properties. With the use of scalar relativistic corrections (SR-ZORA), as implemented in the ADF package, with the B3LYP functional, the TZP basis set and the COSMO solvation model, structural analyses show improved predictions for the geometries of both complexes. In the case of the Rh3+ complex, the differences in metal-ligand bond lengths with and without the relativistic effects were small. In the case of the Co3+ complex, the changes in metal-ligand bond lengths due to the relativistic effects were slightly more pronounced. Compared to experimental values, excitation energies are better when including relativistic corrections, especially for the Rh3+ complex. These results indicate the importance of relativistic DFT calculations for heavy element compounds.",
publisher = "Kragujevac, Serbia : Institute for Information Technologies, University of Kragujevac",
journal = "2nd International Conference on Chemo and  Bioinformatics - Book of proceedings,  September 28-29, 2023. Kragujevac, Serbia",
title = "Relativistic DFT calculation and their effect on the accuracy of results",
pages = "653-656",
doi = "10.46793/ICCBI23.653R"
}

Radovanović, M., Filipović, I., Djukić, M., Ristić, M., Zlatar, M.,& Matović, Z.. (2023). Relativistic DFT calculation and their effect on the accuracy of results. in 2nd International Conference on Chemo and  Bioinformatics - Book of proceedings,  September 28-29, 2023. Kragujevac, Serbia
Kragujevac, Serbia : Institute for Information Technologies, University of Kragujevac., 653-656.
https://doi.org/10.46793/ICCBI23.653R

Radovanović M, Filipović I, Djukić M, Ristić M, Zlatar M, Matović Z. Relativistic DFT calculation and their effect on the accuracy of results. in 2nd International Conference on Chemo and  Bioinformatics - Book of proceedings,  September 28-29, 2023. Kragujevac, Serbia. 2023;:653-656.
doi:10.46793/ICCBI23.653R .

Radovanović, Marko, Filipović, Ignjat, Djukić, Maja, Ristić, Marija, Zlatar, Matija, Matović, Zoran, "Relativistic DFT calculation and their effect on the accuracy of results" in 2nd International Conference on Chemo and  Bioinformatics - Book of proceedings,  September 28-29, 2023. Kragujevac, Serbia (2023):653-656,
https://doi.org/10.46793/ICCBI23.653R . .

TY  - DATA
AU  - Radovanović, Marko
AU  - Ristić, Marija
AU  - Zlatar, Matija
AU  - Heinemann, Frank
AU  - Matović, Zoran
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5108
AB  - Crystal data and structure refinement for complex trans(O5)-Na[Rh(ED3AP)]∙3H2O; IR spectrum of  trans(O5)-Na[Rh(ED3AP)]∙3H2O complex; Selected bond distances and angles for trans(O5)-Na[Rh(ED3AP)]·3H2O; Average bond distances of [Rh(ED3AP)]- isomers; Term splitting of d6 complexes in Oh and D4h symmetry.
PB  - Belgrade : Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Supplementary material to: "New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry"
UR  - https://hdl.handle.net/21.15107/rcub_cer_5108
ER  - 

@misc{
author = "Radovanović, Marko and Ristić, Marija and Zlatar, Matija and Heinemann, Frank and Matović, Zoran",
year = "2022",
abstract = "Crystal data and structure refinement for complex trans(O5)-Na[Rh(ED3AP)]∙3H2O; IR spectrum of  trans(O5)-Na[Rh(ED3AP)]∙3H2O complex; Selected bond distances and angles for trans(O5)-Na[Rh(ED3AP)]·3H2O; Average bond distances of [Rh(ED3AP)]- isomers; Term splitting of d6 complexes in Oh and D4h symmetry.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Supplementary material to: "New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry"",
url = "https://hdl.handle.net/21.15107/rcub_cer_5108"
}

Radovanović, M., Ristić, M., Zlatar, M., Heinemann, F.,& Matović, Z.. (2022). Supplementary material to: "New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry". in Journal of the Serbian Chemical Society
Belgrade : Serbian Chemical Society..
https://hdl.handle.net/21.15107/rcub_cer_5108

Radovanović M, Ristić M, Zlatar M, Heinemann F, Matović Z. Supplementary material to: "New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry". in Journal of the Serbian Chemical Society. 2022;.
https://hdl.handle.net/21.15107/rcub_cer_5108 .

Radovanović, Marko, Ristić, Marija, Zlatar, Matija, Heinemann, Frank, Matović, Zoran, "Supplementary material to: "New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry"" in Journal of the Serbian Chemical Society (2022),
https://hdl.handle.net/21.15107/rcub_cer_5108 .

TY  - JOUR
AU  - Radovanović, Marko
AU  - Ristić, Marija
AU  - Zlatar, Matija
AU  - Heinemann, Frank
AU  - Matović, Zoran
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5107
AB  - Only one (trans(O5)-Na[Rh(ED3AP)]∙3H2O) of possible two isomers was synthesized and characterized by single crystal X-ray analysis, IR and UV–Vis spectroscopy. Computational analysis of both isomers was performed with three levels of theory (B3LYP/TZV, BP86/TZV, OPBE/TZV), which gave consistent results. The more stable isomer by total energy and ligand field stabilization energy (LFSE) was trans(O5) which appeared in synthesis. The calculation of excited state energies complied with UV–Vis spectra, especially with OPBE functional. The results of excited state energy pointed out the dif­ferences among isomers in means of a splitting pattern of 1T2g excited state term. Both isomers have a strongly delocalized structure, according to the nat­ural bonding orbital (NBO) analysis. NBO analysis shows that the trans(O5) isomer is more stable than trans(O5O6) for approx. 87 kJ/mol. Therefore, only the trans(O5) isomer is present in the reaction mixture.
AB  - Један (trans(O5)-Na[Rh(ED3AP)]∙3H2O) од могућа два изомера синтетисан  je  и окарактерисан применом дифракције  X-зрака на монокристалу,  IR  и  UV–Vis  спектроскопијом. Компјутерска анализа оба изомера обављена је помоћу три теоријска модела која су дала конзистентне резултате. Стабилнији изомер по укупној енергији и енергији стабилизације лигандног поља (LFSE) јеt rans(O5) који је и изолован у синтези. Прорачун енергија ексцитованих стања дао је добру усаглашеност са UV–Vis спектром, посебно у случају прорачуна са  OPBE  функционалом. На основу резултата енергија ексцитованих стања уочене су разлике између изомера у начину цепања 1T2g терма. Оба изомера дају снажно-делокализовану структуру судећи по NBO анализи. Наоснову NBO анализе, trans(O5) изомер је стабилнији за  87  kJ/mol  и једини је присутан у реакционој смеши.
PB  - Belgrade : Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry
T1  - Нови родијум(iii)-ed3ap комплекс: кристална структура, карактеризација и компјутациона хемија
VL  - 87
IS  - 5
SP  - 561
EP  - 573
DO  - 10.2298/JSC211230003R
ER  - 

@article{
author = "Radovanović, Marko and Ristić, Marija and Zlatar, Matija and Heinemann, Frank and Matović, Zoran",
year = "2022",
abstract = "Only one (trans(O5)-Na[Rh(ED3AP)]∙3H2O) of possible two isomers was synthesized and characterized by single crystal X-ray analysis, IR and UV–Vis spectroscopy. Computational analysis of both isomers was performed with three levels of theory (B3LYP/TZV, BP86/TZV, OPBE/TZV), which gave consistent results. The more stable isomer by total energy and ligand field stabilization energy (LFSE) was trans(O5) which appeared in synthesis. The calculation of excited state energies complied with UV–Vis spectra, especially with OPBE functional. The results of excited state energy pointed out the dif­ferences among isomers in means of a splitting pattern of 1T2g excited state term. Both isomers have a strongly delocalized structure, according to the nat­ural bonding orbital (NBO) analysis. NBO analysis shows that the trans(O5) isomer is more stable than trans(O5O6) for approx. 87 kJ/mol. Therefore, only the trans(O5) isomer is present in the reaction mixture., Један (trans(O5)-Na[Rh(ED3AP)]∙3H2O) од могућа два изомера синтетисан  je  и окарактерисан применом дифракције  X-зрака на монокристалу,  IR  и  UV–Vis  спектроскопијом. Компјутерска анализа оба изомера обављена је помоћу три теоријска модела која су дала конзистентне резултате. Стабилнији изомер по укупној енергији и енергији стабилизације лигандног поља (LFSE) јеt rans(O5) који је и изолован у синтези. Прорачун енергија ексцитованих стања дао је добру усаглашеност са UV–Vis спектром, посебно у случају прорачуна са  OPBE  функционалом. На основу резултата енергија ексцитованих стања уочене су разлике између изомера у начину цепања 1T2g терма. Оба изомера дају снажно-делокализовану структуру судећи по NBO анализи. Наоснову NBO анализе, trans(O5) изомер је стабилнији за  87  kJ/mol  и једини је присутан у реакционој смеши.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry, Нови родијум(iii)-ed3ap комплекс: кристална структура, карактеризација и компјутациона хемија",
volume = "87",
number = "5",
pages = "561-573",
doi = "10.2298/JSC211230003R"
}

Radovanović, M., Ristić, M., Zlatar, M., Heinemann, F.,& Matović, Z.. (2022). New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry. in Journal of the Serbian Chemical Society
Belgrade : Serbian Chemical Society., 87(5), 561-573.
https://doi.org/10.2298/JSC211230003R

Radovanović M, Ristić M, Zlatar M, Heinemann F, Matović Z. New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry. in Journal of the Serbian Chemical Society. 2022;87(5):561-573.
doi:10.2298/JSC211230003R .

Radovanović, Marko, Ristić, Marija, Zlatar, Matija, Heinemann, Frank, Matović, Zoran, "New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry" in Journal of the Serbian Chemical Society, 87, no. 5 (2022):561-573,
https://doi.org/10.2298/JSC211230003R . .