{"id":"https://openalex.org/W2053769051","doi":"https://doi.org/10.3390/sym2010284","title":"Diagnosis of the \u03c3-, \u03c0- and (\u03c3+\u03c0)-Aromaticity by the Shape of the NICSzz-Scan Curves and Symmetry-Based Selection Rules","display_name":"Diagnosis of the \u03c3-, \u03c0- and (\u03c3+\u03c0)-Aromaticity by the Shape of the NICSzz-Scan Curves and Symmetry-Based Selection Rules","publication_year":2010,"publication_date":"2010-03-15","ids":{"openalex":"https://openalex.org/W2053769051","doi":"https://doi.org/10.3390/sym2010284","mag":"2053769051"},"language":"en","primary_location":{"id":"doi:10.3390/sym2010284","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym2010284","pdf_url":"https://www.mdpi.com/2073-8994/2/1/284/pdf?version=1268661312","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2073-8994/2/1/284/pdf?version=1268661312","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5020722441","display_name":"Athanassios C. Tsipis","orcid":"https://orcid.org/0000-0002-0425-2235"},"institutions":[{"id":"https://openalex.org/I194019607","display_name":"University of Ioannina","ror":"https://ror.org/01qg3j183","country_code":"GR","type":"education","lineage":["https://openalex.org/I194019607"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Athanassios C. Tsipis","raw_affiliation_strings":["Laboratory of Inorganic and General Chemistry, Department of Chemistry, University of Ioannina, 451 10 Ioannina, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Inorganic and General Chemistry, Department of Chemistry, University of Ioannina, 451 10 Ioannina, Greece","institution_ids":["https://openalex.org/I194019607"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062879846","display_name":"Ioannis G. Depastas","orcid":null},"institutions":[{"id":"https://openalex.org/I21370196","display_name":"Aristotle University of Thessaloniki","ror":"https://ror.org/02j61yw88","country_code":"GR","type":"education","lineage":["https://openalex.org/I21370196"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Ioannis G. Depastas","raw_affiliation_strings":["Laboratory of Applied Quantum Chemistry, Faculty of Chemistry, Aristotle University of Thessaloniki, 541 24 Thessaloniki, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Applied Quantum Chemistry, Faculty of Chemistry, Aristotle University of Thessaloniki, 541 24 Thessaloniki, Greece","institution_ids":["https://openalex.org/I21370196"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5051390224","display_name":"Constantinos A. Tsipis","orcid":null},"institutions":[{"id":"https://openalex.org/I21370196","display_name":"Aristotle University of Thessaloniki","ror":"https://ror.org/02j61yw88","country_code":"GR","type":"education","lineage":["https://openalex.org/I21370196"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Constantinos A. Tsipis","raw_affiliation_strings":["Laboratory of Applied Quantum Chemistry, Faculty of Chemistry, Aristotle University of Thessaloniki, 541 24 Thessaloniki, Greece"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Applied Quantum Chemistry, Faculty of Chemistry, Aristotle University of Thessaloniki, 541 24 Thessaloniki, Greece","institution_ids":["https://openalex.org/I21370196"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":2000,"currency":"CHF","value_usd":2165},"apc_paid":{"value":2000,"currency":"CHF","value_usd":2165},"fwci":1.6908,"has_fulltext":false,"cited_by_count":35,"citation_normalized_percentile":{"value":0.82638258,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"2","issue":"1","first_page":"284","last_page":"319"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11298","display_name":"Synthesis and Properties of Aromatic Compounds","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11298","display_name":"Synthesis and Properties of Aromatic Compounds","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10956","display_name":"Fullerene Chemistry and Applications","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10045","display_name":"Organic Electronics and Photovoltaics","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/aromaticity","display_name":"Aromaticity","score":0.8982526063919067},{"id":"https://openalex.org/keywords/ring","display_name":"Ring (chemistry)","score":0.7143142223358154},{"id":"https://openalex.org/keywords/symmetry","display_name":"Symmetry (geometry)","score":0.586179792881012},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5643078684806824},{"id":"https://openalex.org/keywords/molecular-orbital","display_name":"Molecular orbital","score":0.510123074054718},{"id":"https://openalex.org/keywords/ring-current","display_name":"Ring current","score":0.4904431998729706},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.48670294880867004},{"id":"https://openalex.org/keywords/current","display_name":"Current (fluid)","score":0.41383129358291626},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.40794917941093445},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.3281893730163574},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.26209235191345215},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.16496840119361877},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.10192835330963135},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.08876079320907593},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.06359925866127014}],"concepts":[{"id":"https://openalex.org/C192386470","wikidata":"https://www.wikidata.org/wiki/Q210390","display_name":"Aromaticity","level":3,"score":0.8982526063919067},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.7143142223358154},{"id":"https://openalex.org/C2779886137","wikidata":"https://www.wikidata.org/wiki/Q21030012","display_name":"Symmetry (geometry)","level":2,"score":0.586179792881012},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5643078684806824},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.510123074054718},{"id":"https://openalex.org/C9844520","wikidata":"https://www.wikidata.org/wiki/Q1192842","display_name":"Ring current","level":4,"score":0.4904431998729706},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.48670294880867004},{"id":"https://openalex.org/C148043351","wikidata":"https://www.wikidata.org/wiki/Q4456944","display_name":"Current (fluid)","level":2,"score":0.41383129358291626},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.40794917941093445},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3281893730163574},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.26209235191345215},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.16496840119361877},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.10192835330963135},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.08876079320907593},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.06359925866127014},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C115260700","wikidata":"https://www.wikidata.org/wiki/Q11408","display_name":"Magnetic field","level":2,"score":0.0},{"id":"https://openalex.org/C199635899","wikidata":"https://www.wikidata.org/wiki/Q6500960","display_name":"Earth's magnetic field","level":3,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.3390/sym2010284","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym2010284","pdf_url":"https://www.mdpi.com/2073-8994/2/1/284/pdf?version=1268661312","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:3883c938d8c6474098feef106e7d0f75","is_oa":true,"landing_page_url":"https://doaj.org/article/3883c938d8c6474098feef106e7d0f75","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Symmetry, Vol 2, Iss 1, Pp 284-319 (2010)","raw_type":"article"},{"id":"pmh:oai:mdpi.com:/2073-8994/2/1/284/","is_oa":true,"landing_page_url":"https://dx.doi.org/10.3390/sym2010284","pdf_url":null,"source":{"id":"https://openalex.org/S4306400947","display_name":"MDPI (MDPI AG)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210097602","host_organization_name":"Multidisciplinary Digital Publishing Institute (Switzerland)","host_organization_lineage":["https://openalex.org/I4210097602"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Symmetry; Volume 2; Issue 1; Pages: 284-319","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.3390/sym2010284","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym2010284","pdf_url":"https://www.mdpi.com/2073-8994/2/1/284/pdf?version=1268661312","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":100,"referenced_works":["https://openalex.org/W189973564","https://openalex.org/W194243151","https://openalex.org/W625378497","https://openalex.org/W1504551819","https://openalex.org/W1676584060","https://openalex.org/W1786625813","https://openalex.org/W1929987042","https://openalex.org/W1971155749","https://openalex.org/W1973225836","https://openalex.org/W1974229526","https://openalex.org/W1974594661","https://openalex.org/W1975073286","https://openalex.org/W1976495225","https://openalex.org/W1976822711","https://openalex.org/W1976843860","https://openalex.org/W1982033211","https://openalex.org/W1982407551","https://openalex.org/W1983738522","https://openalex.org/W1984482568","https://openalex.org/W1994540731","https://openalex.org/W2001713728","https://openalex.org/W2003774307","https://openalex.org/W2007071696","https://openalex.org/W2008001902","https://openalex.org/W2008885737","https://openalex.org/W2010246226","https://openalex.org/W2010368075","https://openalex.org/W2014188161","https://openalex.org/W2023609403","https://openalex.org/W2024061007","https://openalex.org/W2024875889","https://openalex.org/W2027645942","https://openalex.org/W2029399759","https://openalex.org/W2029532817","https://openalex.org/W2029657301","https://openalex.org/W2035013891","https://openalex.org/W2036322048","https://openalex.org/W2037422547","https://openalex.org/W2037475107","https://openalex.org/W2038315034","https://openalex.org/W2038347777","https://openalex.org/W2039082627","https://openalex.org/W2041423110","https://openalex.org/W2041797405","https://openalex.org/W2043566512","https://openalex.org/W2049884562","https://openalex.org/W2050068890","https://openalex.org/W2050791206","https://openalex.org/W2050893571","https://openalex.org/W2053174347","https://openalex.org/W2053248916","https://openalex.org/W2054176454","https://openalex.org/W2054826024","https://openalex.org/W2055873600","https://openalex.org/W2059940980","https://openalex.org/W2060772547","https://openalex.org/W2067294874","https://openalex.org/W2067570011","https://openalex.org/W2068301384","https://openalex.org/W2070005238","https://openalex.org/W2070157827","https://openalex.org/W2071696235","https://openalex.org/W2073593303","https://openalex.org/W2075559657","https://openalex.org/W2078858044","https://openalex.org/W2080613763","https://openalex.org/W2084407470","https://openalex.org/W2086215429","https://openalex.org/W2089817541","https://openalex.org/W2094459347","https://openalex.org/W2094634878","https://openalex.org/W2097589978","https://openalex.org/W2102968776","https://openalex.org/W2103521699","https://openalex.org/W2103580026","https://openalex.org/W2122172213","https://openalex.org/W2128094505","https://openalex.org/W2129013013","https://openalex.org/W2130855680","https://openalex.org/W2133524519","https://openalex.org/W2134984774","https://openalex.org/W2135021828","https://openalex.org/W2135067299","https://openalex.org/W2139795294","https://openalex.org/W2142072583","https://openalex.org/W2142724960","https://openalex.org/W2156115804","https://openalex.org/W2156739932","https://openalex.org/W2164678391","https://openalex.org/W2164800441","https://openalex.org/W2170596123","https://openalex.org/W2320803583","https://openalex.org/W2951095011","https://openalex.org/W2953353833","https://openalex.org/W4240320014","https://openalex.org/W4249674037","https://openalex.org/W4249989118","https://openalex.org/W4285719527","https://openalex.org/W4294236040","https://openalex.org/W6640591619"],"related_works":["https://openalex.org/W2130354092","https://openalex.org/W2151851108","https://openalex.org/W3082496752","https://openalex.org/W2031549071","https://openalex.org/W4238933800","https://openalex.org/W2005856936","https://openalex.org/W3079421077","https://openalex.org/W2076089241","https://openalex.org/W2100395368","https://openalex.org/W4306253554"],"abstract_inverted_index":{"The":[0,29],"NICSzz-scan":[1,30,64,98],"curves":[2,31,65,99],"of":[3,20,32,131],"aromatic":[4],"organic,":[5],"inorganic":[6],"and":[7,94,108,146],"\u201call-metal\u201d":[8],"molecules":[9,34],"in":[10],"conjunction":[11],"with":[12,48],"symmetry-based":[13],"selection":[14],"rules":[15],"provide":[16],"efficient":[17],"diagnostic":[18],"tools":[19],"the":[21,38,49,78,82,110,120,125,129,135,139,147],"\u03c3-,":[22],"\u03c0-":[23],"and/or":[24],"double":[25,74],"(\u03c3":[26,75,116],"+":[27,76,117],"\u03c0)-aromaticity.":[28],"\u03c3-aromatic":[33],"are":[35,113],"symmetric":[36],"around":[37],"z-axis,":[39],"having":[40],"half-band":[41],"widths":[42],"approximately":[43,68],"less":[44],"than":[45,70],"3":[46,71],"\u00c5":[47],"induced":[50,83],"diatropic":[51,84],"ring":[52,85,122,137],"current":[53,86,123],"arising":[54,87],"from":[55,88,134],"Tx,y-allowed":[56,89],"transitions":[57,90],"involving":[58,91],"exclusively":[59],"\u03c3-type":[60,126],"molecular":[61,96,111],"orbitals.":[62,97],"Broad":[63],"(half-band":[66],"width":[67],"higher":[69],"\u00c5)":[72],"characterize":[73],"\u03c0)-aromaticity,":[77],"chief":[79],"contribution":[80,133],"to":[81,144],"both":[92],"\u03c3-":[93],"\u03c0-type":[95],"exhibiting":[100],"two":[101],"maxima":[102],"at":[103],"a":[104],"certain":[105],"distance":[106],"above":[107],"below":[109],"plane":[112],"typical":[114],"for":[115],"\u03c0)-aromatics":[118],"where":[119],"\u03c0-diatropic":[121],"overwhelms":[124],"one.":[127],"In":[128],"absence":[130],"any":[132],"\u03c3-diatropic":[136],"current,":[138],"NICSzz(0)":[140],"value":[141],"is":[142],"close":[143],"zero":[145],"molecule":[148],"exhibits":[149],"pure":[150],"\u03c0-aromaticity.":[151]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":4}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2016-06-24T00:00:00"}