Journal ArticleDOI
Zero kinetic energy photoelectron spectra of jet‐cooled aniline
TLDR
In this article, zero kinetic energy electron spectra of aniline were recorded and a number of ion vibrational frequencies accurately measured and the adiabatic ionization potential was found to be 62.271±2 cm−1.Abstract:
Zero kinetic energy electron spectra of aniline are recorded and a number of ion vibrational frequencies accurately measured. The adiabatic ionization potential of aniline is found to be 62 271±2 cm−1. Ab initio calculations provide insights into the bonding changes that take place in aniline upon ionization. Reasonable agreement between calculated and measured frequencies in the ground states of aniline neutral and ion is obtained.read more
Citations
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Journal ArticleDOI
Electronic structures, vibrational spectra, and revised assignment of aniline and its radical cation: Theoretical study
TL;DR: In this article, a detailed analysis of the aniline radical cation was performed by using the unrestricted density functional (UB3LYP) and second-order Moller-Plesset (UMP2) methods with the extended 6-311++G(df,pd) basis set.
Journal ArticleDOI
Density functional studies of aniline and substituted anilines
TL;DR: In this paper, the structural and electronic properties of aniline obtained using several DFT-based methods were studied, including the gradient corrected exchange functional (Becke 88), the exact Hartree-Fock exchange functional was taken in account, and the negative highest occupied and lowest unoccupied Kohn-Sham orbitals (HOMO, LUMO) seem to provide a fair estimation of the experimental IPs and EAs values.
Journal ArticleDOI
Infrared spectroscopy of jet-cooled neutral and ionized aniline-Ar
TL;DR: In this paper, the absorption spectrum of the neutral aniline-Ar Van der Waals complex was measured using mass-selective ion detection in two different IR-ultraviolet double-resonance excitation schemes, using a freeelectron laser as a source of widely tunable, intense IR radiation.
Journal ArticleDOI
Zero-kinetic-energy photoelectron spectroscopy of the hydrogen-bonded phenol-water complex
TL;DR: In this paper, two-photon, two-color zero-kinetic energy (ZEKE) photoelectron spectra are presented for the 1:1 phenol-water complex, a prototype system for hydrogen bonding between an aromatic molecule and a simple solvent.
Journal ArticleDOI
Infrared spectroscopy of gas-phase Cr+ coordination complexes: determination of binding sites and electronic states.
TL;DR: Clear-cut diagnostic features in the spectra of the acetophen one, anisole, and aniline complexes showed the sites of Cr+ attachment to be the carbonyl oxygen site for acetophenone (bis-complex) and the ring-pi site for anisoles and anILine (both mono- and bis-complexes).
References
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Journal ArticleDOI
Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene
TL;DR: In this article, the authors used the 4-21 Gaussian basis set to calculate in and out-of-plane force fields for the title compounds at the ab initio HartreeFock level.
Journal ArticleDOI
High-Resolution Zero Kinetic Energy (ZEKE) Photoelectron Spectroscopy of Molecular Systems
K. Muller-Dethlefs,E. W. Schlag +1 more
Journal ArticleDOI
Physical and chemical characterization of two- and three-stranded adenine-thymine and adenine-uracil homopolymer complexes.
Monica Riley,Barbara Maling +1 more
TL;DR: The DNA homopolymers dA and dT have been prepared enzymically using Escherichia coli DNA polymerase, and their properties have been studied, but the homopolymer pair dA:rU is not stable under any conditions of temperature and salt concentration tested.
Journal ArticleDOI
The vibrational assignments and configuration of aniline, aniline-NHD and aniline-ND2
TL;DR: In this article, the Raman spectra (liquid phase) and infrared spectra of aniline, NHD and ND2 were studied, the infrared study being in the 320-3800 cm−1 range for the liquids and solutions and in the 400- 3800 cm − 1 range for vapors.
Journal ArticleDOI
Two-colour photoionization resonance spectroscopy of NO: Complete separation of rotational levels of NO+ at the ionization threshold
TL;DR: In this article, the authors achieved a new result in high-resolution photoelectron spectroscopy: the complete separation of rotational states at the photoionization threshold for the transition.
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