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 |
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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. |
format | Article |
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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.</description><identifier>ISSN: 0026-895X</identifier><identifier>EISSN: 1521-0111</identifier><identifier>PMID: 19694</identifier><language>eng</language><publisher>United States: American Society for Pharmacology and Experimental Therapeutics</publisher><subject>Antipsychotic Agents - analysis ; Chemical Phenomena ; Chemistry ; Hydrogen Bonding ; Magnetic Resonance Spectroscopy ; Methods ; Nitrogen ; Quantum Theory ; Spectrometry, Fluorescence ; X-Rays</subject><ispartof>Molecular pharmacology, 1977-09, Vol.13 (5), p.892-900</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,781,785</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/19694$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Riga, J</creatorcontrib><creatorcontrib>Verbist, J J</creatorcontrib><creatorcontrib>Degelaen, J</creatorcontrib><creatorcontrib>Tollenaere, J P</creatorcontrib><creatorcontrib>Koch, M H</creatorcontrib><title>Electron Densities in Neuroleptics by X-ray Photoelectron Spectroscopy, 13C Nuclear Magnetic Resonance, and Quantum Calculations on Model Compounds</title><title>Molecular pharmacology</title><addtitle>Mol Pharmacol</addtitle><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.</description><subject>Antipsychotic Agents - analysis</subject><subject>Chemical Phenomena</subject><subject>Chemistry</subject><subject>Hydrogen Bonding</subject><subject>Magnetic Resonance Spectroscopy</subject><subject>Methods</subject><subject>Nitrogen</subject><subject>Quantum Theory</subject><subject>Spectrometry, Fluorescence</subject><subject>X-Rays</subject><issn>0026-895X</issn><issn>1521-0111</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1977</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNo1kMtO3TAURSNURG-BL2DiCR0RyY7tXGeIUh6VeLTAgFl0Yp9748qxUzsWut_BDxPxGJ0t7bXX4OwVKyYrVlLG2LdiRWlVl6qRz9-LHyn9o5QJqehBsc-auhGr4vXCoZ5j8OQX-mRni4lYT-4wx-Bwmq1OpN-R5zLCjvwZwhzwa_A4vYekw7Q7I4y35C5rhxDJLWw9LlPygCl48BrPCHhD_mbwcx5JC05nB7MNPpHFdBsMOtKGcQrZm3RU7G_AJTz-vIfF0-XFU3td3txf_W7Pb8pBMVGi6bmQVFamVpU0ciPW2iClG66AcqNAccVB0l70YARyaECy9RpR14xRseGHxc8P7RTD_4xp7kabNDoHHkNOnRKU14t7AU8-wdyPaLop2hHirnt_4dKefrSD3Q4vNmI3DRBH0MGF7QLxTnaqqfgbOn99SQ</recordid><startdate>19770901</startdate><enddate>19770901</enddate><creator>Riga, J</creator><creator>Verbist, J J</creator><creator>Degelaen, J</creator><creator>Tollenaere, J P</creator><creator>Koch, M H</creator><general>American Society for Pharmacology and Experimental Therapeutics</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>7X8</scope></search><sort><creationdate>19770901</creationdate><title>Electron Densities in Neuroleptics by X-ray Photoelectron Spectroscopy, 13C Nuclear Magnetic Resonance, and Quantum Calculations on Model Compounds</title><author>Riga, J ; Verbist, J J ; Degelaen, J ; Tollenaere, J P ; Koch, M H</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-h814-edb345052d6825d5f47cde00f38a03d8a8383a50b4bad4e3a9a5177eec61104f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1977</creationdate><topic>Antipsychotic Agents - analysis</topic><topic>Chemical Phenomena</topic><topic>Chemistry</topic><topic>Hydrogen Bonding</topic><topic>Magnetic Resonance Spectroscopy</topic><topic>Methods</topic><topic>Nitrogen</topic><topic>Quantum Theory</topic><topic>Spectrometry, Fluorescence</topic><topic>X-Rays</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Riga, J</creatorcontrib><creatorcontrib>Verbist, J J</creatorcontrib><creatorcontrib>Degelaen, J</creatorcontrib><creatorcontrib>Tollenaere, J P</creatorcontrib><creatorcontrib>Koch, M H</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>MEDLINE - Academic</collection><jtitle>Molecular pharmacology</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Riga, J</au><au>Verbist, J J</au><au>Degelaen, J</au><au>Tollenaere, J P</au><au>Koch, M H</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electron Densities in Neuroleptics by X-ray Photoelectron Spectroscopy, 13C Nuclear Magnetic Resonance, and Quantum Calculations on Model Compounds</atitle><jtitle>Molecular pharmacology</jtitle><addtitle>Mol Pharmacol</addtitle><date>1977-09-01</date><risdate>1977</risdate><volume>13</volume><issue>5</issue><spage>892</spage><epage>900</epage><pages>892-900</pages><issn>0026-895X</issn><eissn>1521-0111</eissn><abstract>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.</abstract><cop>United States</cop><pub>American Society for Pharmacology and Experimental Therapeutics</pub><pmid>19694</pmid><tpages>9</tpages></addata></record> |
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language | eng |
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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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