General Definition of Valence Delta-Values for Molecular Connectivity
□ The molecular connectivity valence delta-values have been defined in terms of the count of nonhydrogen valence electrons on a valence-state atom as screened from the nucleus by the core electrons. The core is defined as the nonvalence electrons minus 1. This general definition expresses the valenc...
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| Veröffentlicht in: | Journal of pharmaceutical sciences 1983-10, Vol.72 (10), p.1170-1173 |
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| container_title | Journal of pharmaceutical sciences |
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| creator | Kier, Lemont B. Hall, Lowell H. |
| description | □ The molecular connectivity valence delta-values have been defined in terms of the count of nonhydrogen valence electrons on a valence-state atom as screened from the nucleus by the core electrons. The core is defined as the nonvalence electrons minus 1. This general definition expresses the valence delta-values for second and third quantum level atoms and halogens. Valence delta-values have been derived for higher oxidation states of sulfur and phosphorus. The internal consistency of these delta-values is tested by their ability to closely correlate molar refraction values with 1χν. It is found that a second variable, the count of the number of a hydrogen atoms, greatly increases the quality of the correlation. Some biological SAR applications reveal the general utility of these findings. |
| doi_str_mv | 10.1002/jps.2600721016 |
| format | Article |
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The core is defined as the nonvalence electrons minus 1. This general definition expresses the valence delta-values for second and third quantum level atoms and halogens. Valence delta-values have been derived for higher oxidation states of sulfur and phosphorus. The internal consistency of these delta-values is tested by their ability to closely correlate molar refraction values with 1χν. It is found that a second variable, the count of the number of a hydrogen atoms, greatly increases the quality of the correlation. 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Structure-activity relationships ; Quantum Theory ; Structure-Activity Relationship ; structure-activity relationships ; Structure-activity relationships-applications of molecular connectivity valence delta-values ; Structure-activity relationships—applications of molecular connectivity valence delta-values, comparison with molecular refractivity</subject><ispartof>Journal of pharmaceutical sciences, 1983-10, Vol.72 (10), p.1170-1173</ispartof><rights>1983 Wiley-Liss, Inc., A Wiley Company</rights><rights>Copyright © 1983 Wiley‐Liss, Inc., A Wiley Company</rights><rights>1984 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c4566-5f165e29cc0a7e6d8c7ffae3b88ad25efddecc67a6f9ae310f6ca22de91afb1c3</citedby><cites>FETCH-LOGICAL-c4566-5f165e29cc0a7e6d8c7ffae3b88ad25efddecc67a6f9ae310f6ca22de91afb1c3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fjps.2600721016$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fjps.2600721016$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,780,784,1416,27915,27916,45565,45566</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=9654113$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/6644566$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Kier, Lemont B.</creatorcontrib><creatorcontrib>Hall, Lowell H.</creatorcontrib><title>General Definition of Valence Delta-Values for Molecular Connectivity</title><title>Journal of pharmaceutical sciences</title><addtitle>J. Pharm. Sci</addtitle><description>□ The molecular connectivity valence delta-values have been defined in terms of the count of nonhydrogen valence electrons on a valence-state atom as screened from the nucleus by the core electrons. The core is defined as the nonvalence electrons minus 1. This general definition expresses the valence delta-values for second and third quantum level atoms and halogens. Valence delta-values have been derived for higher oxidation states of sulfur and phosphorus. The internal consistency of these delta-values is tested by their ability to closely correlate molar refraction values with 1χν. It is found that a second variable, the count of the number of a hydrogen atoms, greatly increases the quality of the correlation. Some biological SAR applications reveal the general utility of these findings.</description><subject>applications to structure-activity relationships</subject><subject>Biological and medical sciences</subject><subject>Chemical Phenomena</subject><subject>Chemistry, Physical</subject><subject>comparison with molecular refractivity</subject><subject>Concanavalin A</subject><subject>definition</subject><subject>General pharmacology</subject><subject>Hydroxyquinolines</subject><subject>Keyphrases</subject><subject>Medical sciences</subject><subject>Molecular connectivity-valence delta-values</subject><subject>Molecular connectivity—valence delta-values, definition, applications to structure-activity relationships, comparison with molecular refractivity</subject><subject>Molecular refractivity-comparison with molecular connectivity valence delta-values</subject><subject>Molecular refractivity—comparison with molecular connectivity valence delta-values, structure-activity relationships</subject><subject>Pharmacology. Drug treatments</subject><subject>Physicochemical properties. Structure-activity relationships</subject><subject>Quantum Theory</subject><subject>Structure-Activity Relationship</subject><subject>structure-activity relationships</subject><subject>Structure-activity relationships-applications of molecular connectivity valence delta-values</subject><subject>Structure-activity relationships—applications of molecular connectivity valence delta-values, comparison with molecular refractivity</subject><issn>0022-3549</issn><issn>1520-6017</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1983</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFkUFvEzEQha0KVNLCtTekPSBuG2zv2t49otCmrUqLBDRHa-IdSy7OOrU3bfPvcbRREAfEyfLMNzNv3hByxuiUUco_PazTlEtKFWeUySMyYYLTUlKmXpFJBnhZibp9Q05SeqCUSirEMTmWsq6FlBNyPsceI_jiC1rXu8GFvgi2uAePvcEc9QOU-bfBVNgQi6_Bo9l4iMUs9D2awT25YfuWvLbgE77bv6fk58X5j9lleXM3v5p9vinNblopLJMCeWsMBYWya4yyFrBaNg10XKDtOjRGKpC2zWFGrTTAeYctA7tkpjolH8e-6xges6RBr1wy6D30GDZJN1Qp3tQyg9MRNDGkFNHqdXQriFvNqN75prNv-o9vueD9vvNmucLugO-NyvkP-zwkA95G6I1LB6yVomasylg7Ys_O4_Y_Q_X1t-9_SSjHWpcGfDnUQvylpaqU0Ivbub64Z4ssaaHrzDcjj9nxJ4dRJ-N2V-tczIfRXXD_2vY3Uj-o_w</recordid><startdate>198310</startdate><enddate>198310</enddate><creator>Kier, Lemont B.</creator><creator>Hall, Lowell H.</creator><general>Elsevier Inc</general><general>Wiley Subscription Services, Inc., A Wiley Company</general><general>Wiley</general><general>American Pharmaceutical Association</general><scope>BSCLL</scope><scope>IQODW</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>198310</creationdate><title>General Definition of Valence Delta-Values for Molecular Connectivity</title><author>Kier, Lemont B. ; Hall, Lowell H.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c4566-5f165e29cc0a7e6d8c7ffae3b88ad25efddecc67a6f9ae310f6ca22de91afb1c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1983</creationdate><topic>applications to structure-activity relationships</topic><topic>Biological and medical sciences</topic><topic>Chemical Phenomena</topic><topic>Chemistry, Physical</topic><topic>comparison with molecular refractivity</topic><topic>Concanavalin A</topic><topic>definition</topic><topic>General pharmacology</topic><topic>Hydroxyquinolines</topic><topic>Keyphrases</topic><topic>Medical sciences</topic><topic>Molecular connectivity-valence delta-values</topic><topic>Molecular connectivity—valence delta-values, definition, applications to structure-activity relationships, comparison with molecular refractivity</topic><topic>Molecular refractivity-comparison with molecular connectivity valence delta-values</topic><topic>Molecular refractivity—comparison with molecular connectivity valence delta-values, structure-activity relationships</topic><topic>Pharmacology. Drug treatments</topic><topic>Physicochemical properties. Structure-activity relationships</topic><topic>Quantum Theory</topic><topic>Structure-Activity Relationship</topic><topic>structure-activity relationships</topic><topic>Structure-activity relationships-applications of molecular connectivity valence delta-values</topic><topic>Structure-activity relationships—applications of molecular connectivity valence delta-values, comparison with molecular refractivity</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kier, Lemont B.</creatorcontrib><creatorcontrib>Hall, Lowell H.</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of pharmaceutical sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kier, Lemont B.</au><au>Hall, Lowell H.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>General Definition of Valence Delta-Values for Molecular Connectivity</atitle><jtitle>Journal of pharmaceutical sciences</jtitle><addtitle>J. Pharm. Sci</addtitle><date>1983-10</date><risdate>1983</risdate><volume>72</volume><issue>10</issue><spage>1170</spage><epage>1173</epage><pages>1170-1173</pages><issn>0022-3549</issn><eissn>1520-6017</eissn><coden>JPMSAE</coden><abstract>□ The molecular connectivity valence delta-values have been defined in terms of the count of nonhydrogen valence electrons on a valence-state atom as screened from the nucleus by the core electrons. The core is defined as the nonvalence electrons minus 1. This general definition expresses the valence delta-values for second and third quantum level atoms and halogens. Valence delta-values have been derived for higher oxidation states of sulfur and phosphorus. The internal consistency of these delta-values is tested by their ability to closely correlate molar refraction values with 1χν. It is found that a second variable, the count of the number of a hydrogen atoms, greatly increases the quality of the correlation. Some biological SAR applications reveal the general utility of these findings.</abstract><cop>Washington</cop><pub>Elsevier Inc</pub><pmid>6644566</pmid><doi>10.1002/jps.2600721016</doi><tpages>4</tpages></addata></record> |
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| ispartof | Journal of pharmaceutical sciences, 1983-10, Vol.72 (10), p.1170-1173 |
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| source | MEDLINE; Wiley Online Library Journals Frontfile Complete; Alma/SFX Local Collection |
| subjects | applications to structure-activity relationships Biological and medical sciences Chemical Phenomena Chemistry, Physical comparison with molecular refractivity Concanavalin A definition General pharmacology Hydroxyquinolines Keyphrases Medical sciences Molecular connectivity-valence delta-values Molecular connectivity—valence delta-values, definition, applications to structure-activity relationships, comparison with molecular refractivity Molecular refractivity-comparison with molecular connectivity valence delta-values Molecular refractivity—comparison with molecular connectivity valence delta-values, structure-activity relationships Pharmacology. Drug treatments Physicochemical properties. Structure-activity relationships Quantum Theory Structure-Activity Relationship structure-activity relationships Structure-activity relationships-applications of molecular connectivity valence delta-values Structure-activity relationships—applications of molecular connectivity valence delta-values, comparison with molecular refractivity |
| title | General Definition of Valence Delta-Values for Molecular Connectivity |
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