A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate

M. GRAMAJO FEIJOO; M. P. FERNÁNDEZ-LIENCRES; D. M. GIL; M. I. GÓMEZ; A. BEN ALTABEF; A. NAVARRO; M. E. TUTTOLOMONDO

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2018 p. 424 - 433

0022-2860

Density Functional Theory (DFT) calculations were performed with the aim of investigating the vibrational,electronic and structural properties of [Cu(uracilato-N1)2 (NH3)2],2H2O complex. The IR andRaman spectra were recorded leading to a complete analysis of the normal modes of vibration of themetal complex.A careful study of the intermolecular interactions observed in solid state was performed by using theHirshfeld surface analysis and their associated 2D fingerprint plots. The results indicated that the crystalpacking is stabilized by NeH/O hydrogen bonds and p-stacking interactions. In addition, CeH$$$pinteractions were also observed.Time-dependent density functional theory (TD-DFT) calculations revealed that all the low-lyingelectronic states correspond to a mixture of intraligand charge transfer (ILCT) and ligand-to-metalcharge transfer (LMCT) transitions.Finally, Natural Bond Orbital (NBO) and Atoms in Molecules (AIM) analysis were performed to shedlight on the intermolecular interactions in the coordination sphere