Cárdenas-Valenzuela A Jaquelin, Baldenebro-López Jesús, Guerrero-Álvarez Jorge A, Höpfl Herbert, Glossman-Mitnik Daniel, Campos-Gaxiola José J, Cruz-Enríquez Adriana
Facultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa, Fuente de Poseidón y Prol. A. Flores S/N, C.P. 81223, C.U. Los Mochis, Sinaloa, Mexico.
Centro de Investigaciones Químicas, Instituto de Investigación en Ciencias Básicas y Aplicadas, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, C.P. 62209, Cuernavaca, Morelos, México.
Acta Crystallogr C Struct Chem. 2018 Apr 1;74(Pt 4):452-459. doi: 10.1107/S2053229618003583. Epub 2018 Mar 14.
Boronic esters are useful building blocks for crystal engineering and the generation of supramolecular architectures, including macrocycles, cages and polymers (one-, two- and three-dimensional), with potential utility in diverse fields such as separation, storage and luminescent materials. The novel dinuclear cyanophenylboronic ester described herein, namely 4,4'-(2,4,8,10-tetraoxa-3,9-diboraspiro[5.5]undecane-3,9-diyl)dibenzonitrile, CHBNO, was prepared by condensation of 4-cyanophenylboronic acid and pentaerythritol and fully characterized by elemental analysis, IR and NMR (H and B) spectroscopy, single-crystal X-ray diffraction analysis and TG-DSC (thermogravimetry-differential scanning calorimetry) studies. In addition, the photophysical properties were examined in solution and in the solid state by UV-Vis and fluorescence spectroscopies. Density functional theory (DFT) calculations with ethanol as solvent reproduced reasonably well the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) of the title compound. Hirshfeld surface and fingerprint plot analyses are presented to illustrate the supramolecular connectivity in the solid state.
