Three forms of squaric acid with pyrazine and pyridine derivatives: an experimental and theoretical study

Three new squarate salts were synthesized and combined with experimental and theoretical study on molecular, vibrational, and electronical properties. Squaric acid was crystallized as HSQ⁻ [SQ: squarate] monoanion in [(C₁₃H₁₂NO₂)(HC₄O₄)] (I), as uncharged H₂SQ in [(C₅H₅N₃O)(H₂C₄O₄)] (II), and as SQ²⁻ dianion form in [C₆H₉N₂)₂(C₄O₄)] (III). They crystallize in the triclinic and monoclinic crystal system with space group P−1, P2₁/c, and P2₁/c, respectively. Crystal structure analysis reveals that, far from forming discrete ionic species in (I) and (II), it is likely that there is large degree of proton sharing between the two hydrogen squarate anions in (I) and between the neutral moieties in (II), with the H atom lying almost symmetrically between the donor and acceptor sites, as evidenced by the long O–H and N–H bonds and short H···O distances. Ab initio calculations have been carried out for three compounds by using DFT/B3LYP and HF methods at 6-31++G(d,p) basis set. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, calculated data show that the predicted geometries can reproduce the structural parameters. The results of the optimized molecular structure for three compounds obtained on the basis of two models are presented and compared with the experimental X-ray data. Calculated vibrational frequencies are consistent with each other and experimental IR data. The theoretical electronic absorption spectra have been calculated by both TD–DFT and HF–CIS methods. Molecular orbital coefficients analysis suggest that the electronic transitions are mainly assigned to n → π* and π → π* electronic transitions.     

Introductive Backgrounds to Modern Quantum Mathematics with Application to Nonlinear Dynamical Systems

Introductive backgrounds to a new mathematical physics discipline—Quantum Mathematics—are discussed and analyzed both from historical and from analytical points of view. The magic properties of the second quantization method, invented by V. Fock in 1932, are demonstrated, and an impressive application to the nonlinear dynamical systems theory is considered. The Authors devote their article to their Friend and Teacher academician Prof. Anatoliy M. Samoilenko on occasion of his 70 years-Birthday with great compliments and gratitude to his brilliant talent and impressive impact to modern theory of nonlinear dynamical systems of mathematical physics and nonlinear analysis     

Ionic liquid incorporated SPEEK/Chitosan solid polymer electrolytes: ionic conductivity and dielectric study

Journal of Solid State Electrochemistry - In this study, polymeric membranes composed of ionic liquid (IL), 1-ethyl-3-methylimidazolium tetrafluoroborate supported sulfonated poly(ether ether...