Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide

Abstract

Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide N. Elangovan, S. Sowrirajan

Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde

“…Figure 4 exhibits the 1 HNMR chemical shifts. Analytically, 1 HNMR spectroscopy looks at the different forms of hydrogen in a compound to deduce its molecular composition.…”

“…Figure 4 exhibits the 1 HNMR chemical shifts. Analytically, 1 HNMR spectroscopy looks at the different forms of hydrogen in a compound to deduce its molecular composition. [ 36 ] The number along with the nature of hydrogen isotopes in a compound as well as their corresponding relative copious in its environment is obtained from the 1 HNMR spectrum.…”

“…The nitrogen atom present in a Schiff base is attatched to an aryl group or an alkyl group, but not to a hydrogen atom (i.e., R 1 R 2 C=N‐R 3 , where R 1 is an aryl group, R 2 is a hydrogen atom, and R 3 is either an alkyl or an aryl group). [ 1 ] The R groups anchored to the carbon or the nitrogen atom of an imino group can be only an alkyl group or an aryl groups, or a hydrogen atom. These can also be communicated as anils, imines, or azomethines.…”

Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae

“…[30][31][32][33] data give enormous idea about the reactivity and stability of a compound. [34,35] HOMO denote to the electron giver and LUMO represent to the electron gainer. [36,37] The energy for the compound C1 was presented in figure 4…”

Desenvolvimento de Produto Farmacêutico

“…22 Os estudos computacionais, também podem ser utilizados para confirmar resultados experimentais da obtenção de compostos através de sínteses ou processos de cristalização tornando-se uma ferramenta adicional a processos de caracterização. 23 Os cálculos teóricos contribuem para a análise estrutural, uma vez que permitem uma comparação entre os resultados experimentais e os resultados teóricos calculados. Para a análise topológica quantum theory of atoms in molecules (QTAIM) as geometrias da estrutura GCZ foram otimizadas apenas para os átomos de hidrogênio.…”