Electron Densities in Neuroleptics by X-ray Photoelectron Spectroscopy, 13C Nuclear Magnetic Resonance, and Quantum Calculations on Model Compounds

Nitrogen is electron binding energies of a series of neuroleptics in the solid state have been obtained by X-ray photoelectron spectroscopy. The 13 C NMR data give a good correlation between the charges on the carbonyl carbons and the corresponding chemical shifts, thereby providing evidence for the...

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Veröffentlicht in:Molecular pharmacology 1977-09, Vol.13 (5), p.892-900
Hauptverfasser: Riga, J, Verbist, J J, Degelaen, J, Tollenaere, J P, Koch, M H
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container_end_page 900
container_issue 5
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container_title Molecular pharmacology
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creator Riga, J
Verbist, J J
Degelaen, J
Tollenaere, J P
Koch, M H
description Nitrogen is electron binding energies of a series of neuroleptics in the solid state have been obtained by X-ray photoelectron spectroscopy. The 13 C NMR data give a good correlation between the charges on the carbonyl carbons and the corresponding chemical shifts, thereby providing evidence for the internal consistency of the CNDO/2 (complete neglect of differential overlap) charge densities obtained for the N -ethyl analogues. An analogy between X-ray photoelectron spectroscopic results in the gas phase and in the solid state suggests that the nitrogen 1 s shifts measured in the solid state can be related to the proton affinity of amines.
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source MEDLINE; EZB-FREE-00999 freely available EZB journals
subjects Antipsychotic Agents - analysis
Chemical Phenomena
Chemistry
Hydrogen Bonding
Magnetic Resonance Spectroscopy
Methods
Nitrogen
Quantum Theory
Spectrometry, Fluorescence
X-Rays
title Electron Densities in Neuroleptics by X-ray Photoelectron Spectroscopy, 13C Nuclear Magnetic Resonance, and Quantum Calculations on Model Compounds
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