Determination of structural, spectral, electronic and biological properties of tosufloxacin boron complexes and investigation of substituent effect

Quantum chemical calculations are performed over some boron complexes with tosufloxacin. Boron complex with fluorine atoms are optimized at HF/6-31+G(d), B3LYP/6-31+G(d) and M062X/6-31+G(d) level and the best level is determined by comparison of experimental and calculated results. The other complexes are optimized by using the best level. Structural properties, IR and NMR spectrum are examined in detail. Biological activities of mentioned complexes are investigated by some quantum chemical descriptors and molecular docking analyses. As results, it is found that boron complex with fluorine atoms coordinated to boron atom is the best candidate for anticancer drug. Additionally, NLO properties of mentioned complexes are investigated and complex (2) is found as the best candidate for NLO applications. (C) 2017 Elsevier B.V. All rights reserved.