TY  - JOUR
AU  - Baošić, Rada
AU  - Radojevic, Ana D.
AU  - Tešić, Živoslav Lj.
PY  - 2010
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1077
AB  - Quantitative structure retention relationships for a series of 30 mixed beta-diketonato complexes of cobalt(III), chromium(III) and ruthenium(III) were derived by multiple linear regression analyses using molecular descriptors obtained by quantum chemical calculations. The retention parameters were obtained by thin layer chromatography on silica gel using mono and two-component solvent systems. The molecular descriptors included in the multiple linear regression analysis were molecular weight, molecular volume, surface area, hydrophilic lipophilic balance, percent hydrophilic surface area, dipole moment, polarizability, refractivity, energy of the highest occupied molecular orbital and energy of the lowest unoccupied molecular orbital. High agreement between the experimental and predicted retention parameters was obtained when polarizability and the hydrophilic lipophilic balance were used as the molecular descriptors. Comparison of the models with those established on polyacrylonitrile showed that the structure of the sorbent is responsible for the chromatographic behaviour of the same compounds. The presented models can be used for the prediction of the retention of new solutes in screening chromatographic systems.
AB  - U ovom radu kvantifikovan je odnos strukture i retencije 30 mešovitih β-diketonato kompleksa kobalta(III), hroma(III) i rutenijuma(III) primenom multilinearne regresione analize korišćenjem molekulskih deskriptora, koji su dobijeni pomoću kvantno-hemijskih izračunavanja. Retencioni parametri su dobijeni tankoslojnom hromatografijom na silika-gelu primenom mono-i dvokomponetnih rastvarača. Molekulski deskriptori koji su uključeni u multilinearnu regresionu analizu su molekulska težina, molekulska zapremina, površina, hidrofilni-lipofilni balans, procenat hidrofilne površine, dipolni momenat, polarizabilnost, refraktivnost, energija najviše zauzete molekulske orbitale i energija najniže prazne molekulske orbitale. Dobijena je zadovoljavajuća korelacija između eksperimentalnih retencionih parametara i retencionih parametara predviđenih postavljenim modelima, koji sadrže polarizabilnost i hidrofilni-lipofilni balans kao deskriptore. Poređenja ovih modela sa modelima dobijenim na poliakrilonitrilnom sorbentu, za ista jedinjenja, pokazuju da je struktura sorbenta odgovorna za hromatografsko ponašanje. Ovi modeli se mogu koristiti za predviđanje retencije novih jedinjenja u datim hromatografskim sistemima.
PB  - Serbian Chemical Soc, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Prediction of the retention of beta-diketonato complexes in TLC systems on silica gel by quantitative structure-retention relationships
T1  - Predviđanje retencije β-diketonato kompleksa u TLC sistemima na silika-gelu primenom kvantitativnog odnosa strukture i retencije
VL  - 75
IS  - 4
SP  - 513
EP  - 521
DO  - 10.2298/JSC090225002B
ER  - 

@article{
author = "Baošić, Rada and Radojevic, Ana D. and Tešić, Živoslav Lj.",
year = "2010",
abstract = "Quantitative structure retention relationships for a series of 30 mixed beta-diketonato complexes of cobalt(III), chromium(III) and ruthenium(III) were derived by multiple linear regression analyses using molecular descriptors obtained by quantum chemical calculations. The retention parameters were obtained by thin layer chromatography on silica gel using mono and two-component solvent systems. The molecular descriptors included in the multiple linear regression analysis were molecular weight, molecular volume, surface area, hydrophilic lipophilic balance, percent hydrophilic surface area, dipole moment, polarizability, refractivity, energy of the highest occupied molecular orbital and energy of the lowest unoccupied molecular orbital. High agreement between the experimental and predicted retention parameters was obtained when polarizability and the hydrophilic lipophilic balance were used as the molecular descriptors. Comparison of the models with those established on polyacrylonitrile showed that the structure of the sorbent is responsible for the chromatographic behaviour of the same compounds. The presented models can be used for the prediction of the retention of new solutes in screening chromatographic systems., U ovom radu kvantifikovan je odnos strukture i retencije 30 mešovitih β-diketonato kompleksa kobalta(III), hroma(III) i rutenijuma(III) primenom multilinearne regresione analize korišćenjem molekulskih deskriptora, koji su dobijeni pomoću kvantno-hemijskih izračunavanja. Retencioni parametri su dobijeni tankoslojnom hromatografijom na silika-gelu primenom mono-i dvokomponetnih rastvarača. Molekulski deskriptori koji su uključeni u multilinearnu regresionu analizu su molekulska težina, molekulska zapremina, površina, hidrofilni-lipofilni balans, procenat hidrofilne površine, dipolni momenat, polarizabilnost, refraktivnost, energija najviše zauzete molekulske orbitale i energija najniže prazne molekulske orbitale. Dobijena je zadovoljavajuća korelacija između eksperimentalnih retencionih parametara i retencionih parametara predviđenih postavljenim modelima, koji sadrže polarizabilnost i hidrofilni-lipofilni balans kao deskriptore. Poređenja ovih modela sa modelima dobijenim na poliakrilonitrilnom sorbentu, za ista jedinjenja, pokazuju da je struktura sorbenta odgovorna za hromatografsko ponašanje. Ovi modeli se mogu koristiti za predviđanje retencije novih jedinjenja u datim hromatografskim sistemima.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Prediction of the retention of beta-diketonato complexes in TLC systems on silica gel by quantitative structure-retention relationships, Predviđanje retencije β-diketonato kompleksa u TLC sistemima na silika-gelu primenom kvantitativnog odnosa strukture i retencije",
volume = "75",
number = "4",
pages = "513-521",
doi = "10.2298/JSC090225002B"
}

Baošić, R., Radojevic, A. D.,& Tešić, Ž. Lj.. (2010). Prediction of the retention of beta-diketonato complexes in TLC systems on silica gel by quantitative structure-retention relationships. in Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 75(4), 513-521.
https://doi.org/10.2298/JSC090225002B

Baošić R, Radojevic AD, Tešić ŽL. Prediction of the retention of beta-diketonato complexes in TLC systems on silica gel by quantitative structure-retention relationships. in Journal of the Serbian Chemical Society. 2010;75(4):513-521.
doi:10.2298/JSC090225002B .

Baošić, Rada, Radojevic, Ana D., Tešić, Živoslav Lj., "Prediction of the retention of beta-diketonato complexes in TLC systems on silica gel by quantitative structure-retention relationships" in Journal of the Serbian Chemical Society, 75, no. 4 (2010):513-521,
https://doi.org/10.2298/JSC090225002B . .