( Z )-3-(4-(Dimethylamino)benzylidene)thiochroman-4-one: Synthesis, Crystal Structure and Molecular Modelling Using Density Functional Theory

摘要: The title compound C18H17NOS was synthesized by condensation of thiochroman-4-one with 4-dimethylaminobenzaldehyde. possible existence the 3-(4-(Dimethylamino)benzylidene)thiochroman-4-one (E)- and (Z)-geometrical isomers investigated using B3LYP/6-31G**. Crystallographic vibrational data are compared results Density Functional Theory (DFT) B3LYP/6-31G** level. Bond orders were estimated NBO calculation method correlating changes in bond length. To explain deviation an ideal molecular geometry, concept non-equivalent hybrid orbitals invoked. studies X-ray diffraction revealed strong intermolecular interactions between dimers connected to each other through dipole–dipole S–C, N–C y O–C absence hydrogen bonding. In this report, a study structural characterization (Z)-3-(4-(dimethylamino)benzyliden)thiochroman-4-one is carried out spectroscopic methods, single-crystal functional density calculations.