The pure monofunctional benzoxazines substituted by either electron donating or withdrawing groups are synthesized to verify the electronic effect on the polymerization behaviors without any complicated factors of the ...

We report synthesis and photophysical studies of spirorhodamines (SRA) with amide N-aliphatic substituents, including measurements of single-crystal X-ray structures, fluorescence emission, and quantum mechanical calculations. ...

Motivation. Natural and synthetic benzophenones are compounds of great scientific and applied interest due to the varied biological and physicochemical properties that they posses. As part of a program aimed at investigating ...

Protonation reactions were studied by quantum-chemical theoretical methods (DFT and MP2) for a series of β,β-disubstituted vinyldiazonium cations (1+-14+), bearing stabilizing electron-releasing groups (H3CO-, (H3C)2N-, ...

15N and 13C NMR chemical shifts were computed by GIAO-DFT and GIAO-MP2 for a series of p-substituted benzenediazonium mono- and dications in order to probe the electronic effects of the substituents on the diazonium moiety. ...

By applying the B3LYP/6-31G(d) method with the SCIPCM model on seven 4X substituted 2-hydroxybenzaldehydes, some structural characteristics related with their conformational equilibria and intramolecular hydrogen bonds ...

In this study, the UV induced photochemical reactions of two 2H-azirines – methyl 2-chloro-3-methyl-2H-azirine-2-carboxylate (MCMAC) and methyl 3-methyl-2H-azirine-2-carboxylate (MMAC) – isolated in argon matrices are ...

Derivatives of thioacetanilide show a conformational equilibrium of the anti and syn forms, anti or syn with respect to the N-H and C=S bonds, respectively, which vary with the different experimental conditions of the ...

The effect of the SF5 group as a substituent on various classes of carbocation was probed computationally employing DFT to examine geometrical changes, relative energies, and charge delocalization modes. Relative electron ...