Structure of Mono‐Hydrated Aniline Dimer Cation

Abstract

Photodissociation spectroscopy of mono-hydrated aniline dimer (An 2 W +) cation was performed to determine its most stable structure and the charge resonance (CR) interaction therein. In its photodissociation action spectrum, two local excitation (LE) bands at $1.9 eV (656 nm) and >3.0 eV (<420 nm), previously assigned to A 2Ã 2 X 2B 1 and B 2B 1 X 2B 1 transition, respectively, for aniline dimer (An 2 +), were also observed for An 2 W +. On the other hand, the absorption band at $1.12 eV (1110 nm) from the CR interaction reported for An 2 + disappeared in case of An 2 W +. Based on this infrared photodissociation action spectra supported by quantum chemical calculations, we suggest that the most stable structure of An 2 W + maintains the stacked structure of An 2 + but H 2 O molecule connected to the amino group of aniline molecule via hydrogen bonding plays a role to suppress the CR interaction.

Rearrangement of aniline(H2O)n (n = 0–12) clusters upon photoionization and their excited state properties: Density functional theory and time‐dependent density functional theory study

“…In this regards, numerous experimental and theoretical studies on aniline clusters and hydrated aniline clusters have been reported by our group [17][18][19] and other groups 20,21 to present their optimum structures. The amino group of aniline has a pyramidal structure in the S 0 state 22 while it is slightly bent or quasi-planar in the S 1 electronic state.…”

Mechanisms of interstellar synthesis of glycine, alanine, and serine from aminonitriles, OH, and H2O

“…Energies presented here are CBS-QB3 21,22 energies at 0 K. They were calculated using the Gaussian 16 program. 23 Transition state (TS) geometries were confirmed by obtaining the intrinsic reaction coordinates with density functional theory calculations 24,25 at the B3LYP/6-311G(d,p) level. The accuracy of the CBS-QB3 method is rather low for radicals.…”