Supplementary data for the article: Vlahovic, F.; Gruden, M.; Swart, M. Rotating Iron and Titanium Sandwich Complexes. Chemistry - A European Journal 2018, 24 (20), 5070–5073. https://doi.org/10.1002/chem.201704829

Supplementary material for: [https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201704829]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/2129]Related to accepted version: [http://cherry.chem.bg.ac.rs/handle/123456789/2983

Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction

A series of arylazo pyridone dyes was synthesized by changing the type of the substituent group in the diazo moiety, ranging from strong electron-donating to strong electronwithdrawing groups. The structural and electronic properties of the investigated dyes was calculated at the M062X/6-31+G(d,p) level of theory. The observed good linear correlations between atomic charges and Hammett σp constants provided a basis to discuss the transmission of electronic substituent effects through a dye framework. The reactivity of synthesized dyes was tested through their decolorization efficiency in TiO2 photocatalytic system (Degussa P-25). Quantitative structure-activity relationship analysis revealed a strong correlation between reactivity of investigated dyes and Hammett substituent constants. The reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating ones. Quantum mechanical calculations were used in order to describe the mechanism of the photocatalytic oxidation reactions of investigated dyes and interpret their reactivity within the framework of the Density Functional Theory (DFT). According to DFT based reactivity descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes with electron-donating groups to dyes with electron-withdrawing groups26th Young Investigators’ Seminar on Analytical Chemistry, June 24 – 27, 2019, Pardubice, Czech Republi

Supplementary data for article: Vlahović, F.; Perić, M.; Gruden-Pavlović, M.; Zlatar, M. Assessment of TD-DFT and LF-DFT for Study of d - D Transitions in First Row Transition Metal Hexaaqua Complexes. Journal of Chemical Physics 2015, 142 (21). https://doi.org/10.1063/1.4922111

Supplementary material for: [https://doi.org/10.1063/1.4922111]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/1722

THE NEED FOR SUPERVISION OF SCHOOL PSYCHOLOGISTSIN CROATIA

Cilj istraživanja bio je utvrditi dosadašnje iskustvo školskih psiholog(inj)a sa supervizijom i potrebu za takvim oblikom profesionalne podrške. U istraživanju je sudjelovalo 149 školskih psiholog(inj)a koji su dobrovoljno ispunili online anketu. Psiholozi/ginje koji rade isključivo u nastavi nisu bili obuhvaćeni ovim istraživanjem. Rezultati pokazuju kako 70% sudionika/ca procjenjuje visokim svoje znanje o superviziji. Jednako tako, 66% sudionika/ca ima iskustvo s nekim oblikom supervizije, no svega 22% prisustvovalo ih je superviziji namijenjenoj specifično školskim psiholozima/ginjama. Oko 80% ispitanih psiholog(inj)a procjenjuje visokim svoju potrebu za supervizijom, a svega 5% smatra kako im supervizija nije potrebna. Psiholozi/ginje koji imaju iskustvo supervizije, značajno se ne razlikuju po potrebi za supervizijom od onih koji to iskustvo nisu imali. Utvrđeno je da postoji pozitivna značajna povezanost između procjene stupnja profesionalne osamljenosti i potrebe za supervizijom. Prema očekivanju, motivacija psiholog(inja) za uključivanje u superviziju vrlo je visoka ako je supervizija dio radnog vremena, ako bi se održavala u mjestu stanovanja te ako je za polaznike/ce besplatna.The main purpose of the study was to establish the current level of experience of school psychologists with supervision and the need for this type of professional support. A total of 149school psychologists participated in the study by volunteering to fill out an online survey. (Female)Psychologists who only participate in teaching were not included in the research. The results show that 70% of participants have rated their knowledge about supervision as high. In addition, 66% of participants have had previous experience with some form of supervision. However, only 22% of them participated in supervision that was particularly intendedfor school psychologists. About 80% of surveyedpsychologists rated their need for supervision as high, whereas only 5% believe that they do not need it at all. In comparison to the psychologists who did not have any supervision experience, the ones that did do not significantly differ in their need for supervision. It was established that there is a significant positive relationship between the assessment of the level of professional loneliness and the need for supervision. Finally and as expected, their motivation for participating in supervision would be high if supervision took place during working hours, in their hometown and if participation was free of charge

Zadovoljstvo poslom školskih psiholog(inj)a u Hrvatskoj

Zadovoljstvo poslom stručnih suradnica/suradnika u školama može biti važan pokazatelj motivacije i kvalitete njihovoga rada. Cilj je istraživanja bio utvrditi stupanj zadovoljstva poslom i izvore zadovoljstva i nezadovoljstva poslom školskih psiholog(inj)a u Hrvatskoj. U istraživanju je sudjelovalo 149 školskih psiholog(inj)a, što čini otprilike 50 % čitave populacije. Sudionici/e su popunili on-line upitnik o zadovoljstvu poslom te izvorima zadovoljstva i nezadovoljstva. Rezultati potvrđuju nalaze međunarodnih istraživanja i pokazuju kako su školski psiholozi i psihologinje uglavnom zadovoljni svojim poslom. 66 % je zadovoljno ili vrlo zadovoljno, a samo 7 % je nezadovoljno ili vrlo nezadovoljno. Prosječna ocjena zadovoljstva poslom je 3,7. Glavni izvor zadovoljstva poslom jest direktan rad s djecom i ljudima općenito, a najveći su izvor nezadovoljstva međuljudski odnosi

Испитивање апроксимативних функционала густине за израчунавање константи купловања у двоструко премошћеним тиоцијанато и цијанато бинуклеарним Ni(II) kомплексима

In the present work, we examine the magnetic properties of 8 “end-to-end” thiocyanato, and 3 “end-to-end” cyanato double bridged Ni(II) binuc­lear complexes. Thiocyanato complexes are weakly ferromagnetic. Cyanato brid­ged complexes exhibit weak antiferromagnetic coupling. There­fore, it is a chal­lenge for computational chemistry to calculate the exchange coupling constant in these systems accurately. 17 different density functional approxim­ations with different flavours are used to find the method of choice to study magnetic properties in binuclear Ni(II) complexes within the broken-symmetry approach. It is found that M06-2X and PWPB95 performed the best compared to the experimental values for the entire set of examined complexes. Further­more, the magneto-structural correlation rationalizes the results.Проучавана су магнетна својства 8 „end-to-end“ тиоцијанато, и 3 „end-to-end“ цијанато двоструко премошћених Ni(II) бинуклеарних комплекса. Tиоцијанато премошћени комплекси су слабо феромагнетни. Комплекси премошћени цијанато лигандима показују слабо антиферомагнетно купловање. Због тога је прецизно израчунавање константи купловања у овим системима изазов за рачунарску хемију. Константе купловања у овим системима су израчунате Broken-Symmetry приступом у оквиру теорије функционала густине. Седамнаест апроксимативних функционала густине су коришћени како би се пронашао најпоузданији ниво теорије за проучавање магнетних својстава бинуклеарних Ni(II) комплекса. Утврђено је да су M06-2X и PWPB95 показали најбоље слагање са експерименталним вредностима за цео скуп испитиваних комплекса. Напослетку, резултати су рационализовани магнетно-структурном kорелацијом.The peer-reviewed version: [https://cer.ihtm.bg.ac.rs/handle/123456789/3857