Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2764-4 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2764-4 | ||
| 245 | 0 | 0 | |a Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands |h [Elektronische Daten] |c [Gökhan Şirikci, Nilgün Ancın, Selma Öztaş] |
| 520 | 3 | |a In this work a molecular modeling study was carried out based on a series of organotin(IV) derivatives which were complexed with ONO-Donor type Schiff base ligands to build up a statistical data pool for researchers. For this purpose, various properties of the selected complexes such as energies, band gaps, chemical reactivity descriptors, polarizabilities, geometric parameters, 1H-NMR, 13C-NMR chemical shifting values were obtained through density functional theory using B3LYP, CAM-B3LYP, TPSSTPSS, TPSSh, HCTH, wB97XD, and MN12SX functionals. Empirical dispersion corrections were incorporated for some functionals and solvent effects were also taken into account through applying polarizable continuum model (PCM). 1H-NMR, 13C-NMR chemical shifts were calculated via linear regression analysis using either gauge invariant atomic orbital (GIAO) or continuous set of gauge transformations (CSGT) methods. While structural properties were being explored, quantitative effects of utilized functionals and empirical dispersion corrections over calculated properties were shown in detail. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Chemical reactivity descriptors |2 nationallicence | |
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 690 | 7 | |a Empirical dispersion corrections |2 nationallicence | |
| 690 | 7 | |a Hyperpolarizabilities |2 nationallicence | |
| 690 | 7 | |a Organotin(IV) complexes |2 nationallicence | |
| 690 | 7 | |a Theoretical NMR shieldings |2 nationallicence | |
| 700 | 1 | |a Şirikci |D Gökhan |u Department of Chemistry, Faculty of Science, Ankara University, 06100, Ankara, Turkey |4 aut | |
| 700 | 1 | |a Ancın |D Nilgün |u Department of Chemistry, Faculty of Science, Ankara University, 06100, Ankara, Turkey |4 aut | |
| 700 | 1 | |a Öztaş |D Selma |u Department of Chemistry, Faculty of Science, Ankara University, 06100, Ankara, Turkey |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-13 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2764-4 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2764-4 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Şirikci |D Gökhan |u Department of Chemistry, Faculty of Science, Ankara University, 06100, Ankara, Turkey |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ancın |D Nilgün |u Department of Chemistry, Faculty of Science, Ankara University, 06100, Ankara, Turkey |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Öztaş |D Selma |u Department of Chemistry, Faculty of Science, Ankara University, 06100, Ankara, Turkey |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-13 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | ||