Investigations of structural, spectral, electronic and biological properties of N-heterocyclic carbene Ag(I) and Pd(II) complexes

• Published in: Journal of molecular structure 2019-01, Vol.1176, p.478-487
• Main Authors: Sayin, Koray, Kariper, Sultan Erkan, Taştan, Merve, Sayin, Tuba Alagöz, Karakaş, Duran
• Format: Article
• Language: English
• Subjects: Computational analyses; Metal complexes; Molecular docking; N-Heterocyclic carbene; NLO properties
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2018.08.103

Computational analyses of two Ag(I) and two Pd(II) complexes were done. Benchmark analyses were performed to obtain the most appropriate calculation level for studied complexes. HF, B3LYP and M062× method were selected as calculation method. As for the basis set, lanl2dz, 6-31G, 6-31G(d) and 6-31G(d,p) were selected. LANL2DZ was used for metal atoms and the others were for the rest atoms in related molecules. The most appropriate calculation level was determined as B3LYP/6-31G(d)(LANL2DZ). Structural and spectral analyses (IR, UV-VIS and NMR) were performed. Additionally, non-linear optical (NLO) properties and biological properties were investigated and examined in detail. According to calculation results, complex (4) was found as the best candidate for NLO applications. Additionally, complex (4) was found as the best candidate for lung cancer drug. •Ag(I) and Pd(II) complexes with N-heterocyclic carbene complexes were investigated quantum chemical calculations.•Bench-mark analyses were done and B3LYP/6-31G(d)(LANL2DZ) level was found as the most appropriate level.•Structural and spectral characterizations were done.•NLO properties and biological activity was examined in detail.•Molecular docking calculations were performed with 3WZE and 2ITN target cells.