By elucidating the mechanism of the simplest electrophilic substitution reaction of ferrocene, it was found that the verification of the protonation reaction has been a difficulty. In the work reported here, ab initio chemical dynamics simulations were performed at B3LYP/DZVP level of theory to understand the atomic level mechanisms of protonation and lithiation of ferrocene. Protonation of fer...

The interactions two synthetic triazinyl reactive dyes Mono-s-chloro Triazinyl reactive dyes DI and DII with the cationic surfactant N-hexadecyl pyridinium chloride CPC were studied using a conductometric method in 25, 30, 35, 40 and 45ºC. The equilibrium constants and other thermodynamic parameters for the ion pair formation were calculated on the basis of a theoretical model using the data ob...

The acid-catalyzed decarboxylation reactions of indoleand pyrrole-carboxylic acids require the addition of one equivalent of water to the carboxyl group and a proton to the heterocyclic ring carbon at the position α to the carboxyl. Where α-protonation is thermodynamically favoured over β-protonation, the magnitude of the observed 12C/13C kinetic isotope effect (CKIE) is greater than where the ...

Aims. To demonstrate the time-approach to equilibrium of H2-formation and protonation in models of diffuse or H I interstellar gas clouds previously published by the author. Methods. The microscopic equations of H2-formation and protonation are integrated numerically over time in such a manner that the overall structures evolve self-consistently under benign conditions. Results. The equilibrium...

the interaction between benzo-15-crown-5 (b15c5), dibenzo-18-crown-6 (db18c6), dibenzyl-daza-18crown-6 (dbzda18c6), n-phenyl-aza-15-crown-5 (npha15c5) and dibenzopyridine-18-crown-6 (dbpy18c6) with π-acceptor 2,3-dichloro-5,6-dicyanobenzoquinone (ddq) in chloroform solution was studied spectrophotometrically. the interaction of b15c5-ddq and db18c6-ddq caused the formation of 1:1 charge transfe...

In this review we discuss the role of protonation states in receptor-ligand interactions, providing experimental evidences and computational predictions that complex formation may involve titratable groups with unusual pKa's and that protonation states frequently change from unbound to bound states. These protonation changes result in proton uptake/release, which in turn causes the pH-dependenc...

Using the Yebes 40m and IRAM 30m radiotelescopes, we detected two series of harmonically related lines in space that can be fitted to a symmetric rotor. The have been seen towards cold dense cores TMC-1, L483, L1527, L1544. High level theory ab initio calculations indicate best possible candidate is acetyl cation, CH3CO+, which most stable product resulting from protonation ketene. We produced ...

a competitive spectrophotometric method has been used for the study of complexation between cu2+, zn2+ and cd2+ (m) and 18-crown-6(18c6, b) in methanol using 4-(2-thiazolylazo) resorcinol (tar, hl) as the colorimetric complexant. absorption spectra of the species in the m-tar-18 c6 system at a various concentrations of 18c6 showed no formation of ternary complex, mlb, and the stoichiometry of t...

At present ethylenediamine is one of the more studied nitrogen— —ligands. The main physico—chemical properties of this diamine are reported in this survey. The fundamental techniques for its purification and storage and its acid—base characteristics in aqueous solution are described. The formation constants of the complexes with various metal ion, the thermodyna mic values relative to the react...