On the Protonation and Deuteration of Simple Phenols
2022年6月9日 · Structure of the protonated compounds formed by reaction of phenols with strong acids. With substituted phenols, such as methyl- and methoxy-substituted derivatives, several C -protonated species are formed besides OH protonation. Their generation tendencies depend on the substitution pattern at the aromatic ring.
Infrared Spectroscopy of Protonated Phenol–Water Clusters
2018年6月20日 · To explore the microhydration structures of protonated phenol, size-selective infrared spectroscopy of protonated phenol– (water) n clusters (n = 1–5) was performed. The protonation of phenol can occur either at the phenyl ring or at the hydroxy group.
Structural and Energetic Aspects of the Protonation of Phenol, …
2002年6月24日 · The various protonated forms of phenol (1), catechol (2), resorcinol (3), and hydroquinone (4) were explored by ab initio quantum chemical calculations at the MP2/6-31G(d) and B3LYP/6-31G(d) levels. Proton affinities (PA) of 1 – 4 were calculated by the combined G2(MP2,SVP) method, and their gas-phase basicities were estimated after ...
Electronically excited states of protonated phenol and
2013年1月3日 · The ground state structure of every protonated isomer of phenol is planar. In the Ph–OH2 + isomer, the geometry optimization of the 1A″ excited state leads to the bond cleavage between the C1 and OH 2 group (C1–OH 2 + bond), thus; the OH 2 abstraction is the main result.
A Mechanistic Study of Protonated Aniline to Protonated Phenol ...
2019年9月13日 · Protonated aniline prototropic tautomerization and nucleophilic substitution (SN1) to produce phenol with traces of water in the IMMS cell are reported. Tautomerization of protonated phenol and its ability to form protonated aniline in presence of ammonia in the gas phase are also observed.
Structure of the protonated compounds formed by reaction of …
In analogy with the reaction of phenols with very strong super acids, these compounds can be protonated by the weaker super acid trifluoroacetic acid (TFA) and trifluoromethanesulphonic acid...
Structural and energetic aspects of the protonation of phenol ... - PubMed
2002年7月2日 · The various protonated forms of phenol (1), catechol (2), resorcinol (3), and hydroquinone (4) were explored by ab initio quantum chemical calculations at the MP2/6-31G(d) and B3LYP/6-31G(d) levels. Proton affinities (PA) of 1-4 were calculated by the combined G2(MP2,SVP) method, and their gas-phase …
Protonation of aromatic molecules: competition between ring …
2001年7月6日 · The protonation sites of phenol are investigated by IR photodissociation spectroscopy of protonated phenol complexed with one and two Ar ligands, PhH + –Ar n (n =1,2), in the vicinity of the O–H stretch fundamentals. The complexes are produced in a supersonic expansion of Ph, H 2, and Ar combined with electron impact ionization.
Differences in structure, energy, and spectrum between neutral ...
Our salient finding is the substantial differences in structure between neutral, protonated, and deprotonated phenol dimers. This is because the neutral dimer involves in both H π ⋯O and H π ⋯π interactions, the protonated dimer involves in H π ⋯π interactions, and the deprotonated dimer involves in a strong H π ⋯O interaction.
Picosecond Hydrogen Transfer in the Phenol-(NH3)n=1-3 Excited …
The phenol− (NH 3) n=1,2,3 (S 1) lifetimes have been measured near their band origins by a picosecond pump/probe scheme. The very short lifetimes observed reveal that the excited clusters undergo a reactive process, namely the following dissociative hydrogen transfer reaction: PhOH*− (NH 3) n → PhO • + NH 4 (NH 3) n-1.