Análise estrutural e energética da Trimetoxi-chalcona (C 18 H 18 O 4 ) e da Nitro-dihidroquinolinona 2(C 28 H 19 BrN 2 O 5 S).CH 2 Cl 2

Abstract

When the subject of crystalline structures is addressed, crystallography is the scientific methodology that best describes the mapping of electronic density for these materials. Being a consistent methodology, an ab initio method, allowing the complete understanding of the structural composition of crystalline materials and their possible applications. It is important to emphasize that crystallography does not require any a priori knowledge of this structural composition. The three main crystallographic fundamentals, (1) Symmetry, (2) X-ray Diffraction and (3) Fourier Transform, contributed to the structural analyses DMP and NDQ. His three-dimensional structural descriptions were only possible through x-ray diffraction by monocrystals. On this purpose, the fundamentals that are laid down with crystallographic methodology are also described, Crystallization, Data Collection, Solution, Refinement, Validation and Deposit. In addition to the theoretical calculations used to complement structural analyses, Density Functional Theory, providing map of electrostatic potential indicating as regions of intermolecular interactions through electronegativity, calculations explaining chemical stability, through border orbitals, Energy gap and studies of supramolecular arrangements via Hirshfeld surface. In this context, have been studied the crystals of DMP and NDQ, therefore, as intermolecular interactions that were found are of the type C-H···O, C-H···Br, C-H···π and π···π, predominated in packaging and stabilization of DMP and NDQ.