Polynuclear 2D copper(II) complex of pyrazine containing perchlorate as a counter-ion: crystal structure and DFT calculations.
GANCHEFF, Jorge S.; LUZARDO, Florencia; ÁLVAREZ, Natalia; ROSAS, Karolina Soca; KREMER, Carlos; DE CAMARGO, Andrea Simone Stucchi.
GANCHEFF, Jorge S.; LUZARDO, Florencia; ÁLVAREZ, Natalia; ROSAS, Karolina Soca; KREMER, Carlos; DE CAMARGO, Andrea Simone Stucchi.
Abstract: A new polynuclear cationic complex of copper(II) (Cu(II)) with pyrazine as a ligand and perchlorate acting as a counter-ion was obtained. X-ray diffraction results accounted for a 2D polymer array of cations, in which the metal-ions were located on an ideal square-pyramidal coordination environment defined by four nitrogen atoms of pyrazines and one chloride. The polymer compound, which extended along the ab plane of the structure, showed Cu(II) displaced 0.9?Å from the plane defined by the N-atoms and chloride. Perchlorate ions were situated in cavities interacting with pyrazine by anion-p weak interactions. These low-energy bonds emerged as a consequence of the p-acidity of pyrazine upon coordination to Cu(II). Density-functional theory (DFT) calculations at the M06-2X level of theory using 6-31G(d) and 6-31+G(d) were conducted aimed at achieving an electronic description of selected properties of title complex. M06-2X/6-31G(d), in particular, proved to be an acceptable performer in dealing with geometric aspects keeping the computational cost very low.
@article={003024414,author = {GANCHEFF, Jorge S.; LUZARDO, Florencia; ÁLVAREZ, Natalia; ROSAS, Karolina Soca; KREMER, Carlos; DE CAMARGO, Andrea Simone Stucchi.},title={Polynuclear 2D copper(II) complex of pyrazine containing perchlorate as a counter-ion: crystal structure and DFT calculations},journal={Journal of Transition Metal Complexes},note={v. 4, p. 236086-1-236086-7},year={2021}}