caa a22 4500 605511241 CHVBK 20210128100650.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2764-4 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2764-4 Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands [Elektronische Daten] [Gökhan Şirikci, Nilgün Ancın, Selma Öztaş] 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. Springer-Verlag Berlin Heidelberg, 2015 Chemical reactivity descriptors nationallicence Density functional theory nationallicence Empirical dispersion corrections nationallicence Hyperpolarizabilities nationallicence Organotin(IV) complexes nationallicence Theoretical NMR shieldings nationallicence Şirikci Gökhan Department of Chemistry, Faculty of Science, Ankara University, 06100, Ankara, Turkey aut Ancın Nilgün Department of Chemistry, Faculty of Science, Ankara University, 06100, Ankara, Turkey aut Öztaş Selma Department of Chemistry, Faculty of Science, Ankara University, 06100, Ankara, Turkey aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-13 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2764-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2764-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Şirikci Gökhan Department of Chemistry, Faculty of Science, Ankara University, 06100, Ankara, Turkey aut NATIONALLICENCE 700 1- Ancın Nilgün Department of Chemistry, Faculty of Science, Ankara University, 06100, Ankara, Turkey aut NATIONALLICENCE 700 1- Öztaş Selma Department of Chemistry, Faculty of Science, Ankara University, 06100, Ankara, Turkey aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-13 1610-2940 21:9<1 2015 21 894