Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands

Sirikci G., ATAÜNAL ANCIN N., ÖZTAŞ S. G.

JOURNAL OF MOLECULAR MODELING, cilt.21, sa.9, 2015 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 21 Sayı: 9
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1007/s00894-015-2764-4
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: Chemical reactivity descriptors, Density functional theory, Empirical dispersion corrections, Hyperpolarizabilities, Organotin(IV) complexes, Theoretical NMR shieldings, DENSITY-FUNCTIONAL THEORY, NONLINEAR-OPTICAL PROPERTIES, BODY PERTURBATION-THEORY, CHEMICAL-SHIFTS, BASIS-SET, CRYSTAL-STRUCTURES, HARTREE-FOCK, SOLID-STATE, DFT METHODS, PERFORMANCE
  • Ankara Üniversitesi Adresli: Evet

Özet

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, H-1-NMR, C-13-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). H-1-NMR, C-13-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.