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

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.