{"id":"https://openalex.org/W2319975845","doi":"https://doi.org/10.1021/jp411851g","title":"Computational Insight into the Explosive Detection Mechanisms in Silafluorene- and Silole-Containing Photoluminescent Polymers","display_name":"Computational Insight into the Explosive Detection Mechanisms in Silafluorene- and Silole-Containing Photoluminescent Polymers","publication_year":2014,"publication_date":"2014-03-03","ids":{"openalex":"https://openalex.org/W2319975845","doi":"https://doi.org/10.1021/jp411851g","mag":"2319975845"},"language":"en","primary_location":{"id":"doi:10.1021/jp411851g","doi":"https://doi.org/10.1021/jp411851g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp411851g","pdf_url":null,"source":{"id":"https://openalex.org/S95739953","display_name":"The Journal of Physical Chemistry C","issn_l":"1932-7447","issn":["1932-7447","1932-7455"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-2","ki-jl-1","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry C","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5079188819","display_name":"Burcu Dedeo\u011flu","orcid":"https://orcid.org/0000-0001-9504-2913","observed_orcids":["https://orcid.org/0000-0001-9504-2913"]},"institutions":[{"id":"https://openalex.org/I4405392","display_name":"Bo\u011fazi\u00e7i University","ror":"https://ror.org/03z9tma90","country_code":"TR","type":"education","lineage":["https://openalex.org/I4405392"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Burcu Dedeo\u011flu","raw_affiliation_strings":["Department\rof Chemistry, Bogazici University, Bebek, Istanbul 34342, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, Bogazici University, Bebek, Istanbul 34342, Turkey","institution_ids":["https://openalex.org/I4405392"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066360588","display_name":"Vi\u0307ktorya Avi\u0307yente","orcid":"https://orcid.org/0000-0001-9430-4096","observed_orcids":["https://orcid.org/0000-0001-9430-4096"]},"institutions":[{"id":"https://openalex.org/I4405392","display_name":"Bo\u011fazi\u00e7i University","ror":"https://ror.org/03z9tma90","country_code":"TR","type":"education","lineage":["https://openalex.org/I4405392"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Viktorya Aviyente","raw_affiliation_strings":["Department\rof Chemistry, Bogazici University, Bebek, Istanbul 34342, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, Bogazici University, Bebek, Istanbul 34342, Turkey","institution_ids":["https://openalex.org/I4405392"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5064371425","display_name":"Alimet Sema \u00d6zen","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I101840525","display_name":"Piri Reis University","ror":"https://ror.org/02eq60031","country_code":"TR","type":"education","lineage":["https://openalex.org/I101840525"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"Alimet Sema \u00d6zen","raw_affiliation_strings":["Faculty\rof Science and Letters, Piri Reis University, Tuzla, Istanbul 34940, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty\rof Science and Letters, Piri Reis University, Tuzla, Istanbul 34940, Turkey","institution_ids":["https://openalex.org/I101840525"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5064371425"],"corresponding_institution_ids":["https://openalex.org/I101840525"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":1.3619,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.80471191,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"118","issue":"12","first_page":"6385","last_page":"6397"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11240","display_name":"Luminescence and Fluorescent Materials","score":0.8090999722480774,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11240","display_name":"Luminescence and Fluorescent Materials","score":0.8090999722480774,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10532","display_name":"Molecular Sensors and Ion Detection","score":0.07980000227689743,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T10806","display_name":"Energetic Materials and Combustion","score":0.035999998450279236,"subfield":{"id":"https://openalex.org/subfields/2211","display_name":"Mechanics of Materials"},"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/explosives-detection","display_name":"explosives detection","score":0.8489999771118164},{"id":"https://openalex.org/keywords/silafluorene","display_name":"silafluorene","score":0.8949999809265137},{"id":"https://openalex.org/keywords/siloles","display_name":"siloles","score":0.9919999837875366},{"id":"https://openalex.org/keywords/tnt","display_name":"TNT","score":0.9070000052452087},{"id":"https://openalex.org/keywords/picric-acid","display_name":"picric acid","score":0.8650000095367432},{"id":"https://openalex.org/keywords/cyclotrimethylenetrinitramine","display_name":"cyclotrimethylenetrinitramine","score":0.9390000104904175},{"id":"https://openalex.org/keywords/nitrobenzene","display_name":"nitrobenzene","score":0.8230000138282776},{"id":"https://openalex.org/keywords/2-6-dinitrotoluene","display_name":"2,6-dinitrotoluene","score":0.9549999833106995},{"id":"https://openalex.org/keywords/noncovalent-interactions","display_name":"non-covalent interactions","score":0.8320000171661377},{"id":"https://openalex.org/keywords/homo-lumo-energy-difference","display_name":"HOMO-LUMO energy difference","score":0.8199999928474426},{"id":"https://openalex.org/keywords/complex-stability","display_name":"complex stability","score":0.5550000071525574},{"id":"https://openalex.org/keywords/topological-analysis-of-electron-density","display_name":"electron density topology","score":0.5789999961853027},{"id":"https://openalex.org/keywords/silicon-analogues","display_name":"silicon analogues","score":0.42399999499320984},{"id":"https://openalex.org/keywords/photoluminescent-polymers","display_name":"photoluminescent polymers","score":0.6779999732971191}],"concepts":[{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.7382456064224243},{"id":"https://openalex.org/C14158195","wikidata":"https://www.wikidata.org/wiki/Q899637","display_name":"HOMO/LUMO","level":3,"score":0.6743395328521729},{"id":"https://openalex.org/C154238967","wikidata":"https://www.wikidata.org/wiki/Q12870","display_name":"Explosive material","level":2,"score":0.6672806739807129},{"id":"https://openalex.org/C2910635913","wikidata":"https://www.wikidata.org/wiki/Q170167","display_name":"Trinitrotoluene","level":3,"score":0.6439986228942871},{"id":"https://openalex.org/C166940927","wikidata":"https://www.wikidata.org/wiki/Q178827","display_name":"Monomer","level":3,"score":0.634388267993927},{"id":"https://openalex.org/C2779461545","wikidata":"https://www.wikidata.org/wiki/Q5421441","display_name":"Explosive detection","level":3,"score":0.6185617446899414},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5773361921310425},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5267894864082336},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.5061654448509216},{"id":"https://openalex.org/C2780809723","wikidata":"https://www.wikidata.org/wiki/Q407290","display_name":"Nitrobenzene","level":3,"score":0.47083166241645813},{"id":"https://openalex.org/C10390740","wikidata":"https://www.wikidata.org/wiki/Q2282401","display_name":"Analyte","level":2,"score":0.41078513860702515},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3420330882072449},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.3382406234741211},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.33162498474121094},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.25820615887641907},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.1672118604183197},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C185544564","wikidata":"https://www.wikidata.org/wiki/Q81197","display_name":"Nuclear physics","level":1,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/jp411851g","doi":"https://doi.org/10.1021/jp411851g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp411851g","pdf_url":null,"source":{"id":"https://openalex.org/S95739953","display_name":"The Journal of Physical Chemistry C","issn_l":"1932-7447","issn":["1932-7447","1932-7455"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-2","ki-jl-1","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry C","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"id":"https://metadata.un.org/sdg/7","score":0.5,"display_name":"Affordable and clean energy"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":37,"referenced_works":["https://openalex.org/W28713913","https://openalex.org/W285749399","https://openalex.org/W1976570772","https://openalex.org/W1977308064","https://openalex.org/W1978608443","https://openalex.org/W1979801291","https://openalex.org/W1993383767","https://openalex.org/W1999758783","https://openalex.org/W2001014236","https://openalex.org/W2002522774","https://openalex.org/W2005025295","https://openalex.org/W2005886767","https://openalex.org/W2007231171","https://openalex.org/W2009057700","https://openalex.org/W2010458438","https://openalex.org/W2031144844","https://openalex.org/W2032185182","https://openalex.org/W2062613347","https://openalex.org/W2065539909","https://openalex.org/W2082816548","https://openalex.org/W2088399620","https://openalex.org/W2096546445","https://openalex.org/W2112162963","https://openalex.org/W2117869953","https://openalex.org/W2136497075","https://openalex.org/W2150697053","https://openalex.org/W2157883438","https://openalex.org/W2169504155","https://openalex.org/W2230728100","https://openalex.org/W2275673090","https://openalex.org/W2331568188","https://openalex.org/W2331727781","https://openalex.org/W2483548563","https://openalex.org/W4234048100","https://openalex.org/W4242287235","https://openalex.org/W4246935071","https://openalex.org/W4253448807"],"related_works":["https://openalex.org/W2320467528","https://openalex.org/W1977308064","https://openalex.org/W180434371","https://openalex.org/W2005025295","https://openalex.org/W2082816548","https://openalex.org/W2108506150","https://openalex.org/W2005886767","https://openalex.org/W1997849519","https://openalex.org/W7206174265","https://openalex.org/W233474744"],"abstract_inverted_index":{"Poly(silafluorene-phenylenedivinylene)s":[0],"and":[1,12,16,34,50,66,79,136,177,184],"poly((tetraphenyl)-silole-phenylenedivinylene)s":[2],"are":[3,25,84,129,142],"promising":[4],"materials":[5,52],"for":[6,19,131],"use":[7],"in":[8,74,116,151,200],"explosives":[9,24,83,166],"detection.":[10],"Monomers":[11],"dimers":[13,36,141,164],"of":[14,22,32,48,61,77,96,99,104,114,124,139,149,160,163,172,182,189,203],"silafluorene-":[15,33,65,78,183],"silole-containing":[17,35,67,80,185,221],"polymers":[18,81],"the":[20,58,75,94,97,100,105,111,122,125,147,161,170,173,180,190,198,201,220,227,235],"detection":[21],"nitro-containing":[23],"modeled":[26,143],"with":[27,38,42,64,82,86,165,169],"M062X/6-31G(d).":[28],"The":[29,45,69,102,134,155,187],"geometric":[30],"features":[31],"optimized":[37],"M062X/6-31G(d)":[39],"agree":[40],"well":[41,168],"experimental":[43],"findings.":[44],"binding":[46,73],"properties":[47],"explosive":[49],"nonexplosive":[51],"have":[53,192],"been":[54],"differentiated":[55],"by":[56],"comparing":[57],"relative":[59],"stabilities":[60,188],"their":[62],"complexes":[63,162,191],"dimers.":[68],"interactions":[70,127],"that":[71,128,194],"promote":[72],"complexation":[76],"studied":[85],"a":[87],"small":[88],"model":[89],"to":[90,120,144,225,234],"shed":[91],"light":[92],"on":[93],"origin":[95],"stability":[98,171],"complexes.":[101],"topology":[103],"electron":[106],"density":[107],"was":[108],"analyzed":[109],"using":[110],"quantum":[112],"theory":[113],"atoms":[115],"molecules":[117],"(QTAIM)":[118],"methodology":[119],"understand":[121,146],"nature":[123],"noncovalent":[126],"responsible":[130],"analyte\u2013polymer":[132],"binding.":[133],"carbon":[135],"germanium":[137],"analogues":[138],"silafluorene-containing":[140,195],"better":[145],"role":[148],"silicon":[150],"these":[152],"polymeric":[153],"systems.":[154],"calculated":[156],"HOMO\u2013LUMO":[157],"energy":[158],"differences":[159],"correlate":[167],"complexes;":[174],"both":[175],"(HOMO\u2013LUMO":[176],"stability)":[178],"support":[179],"selectivities":[181],"polymers.":[186],"shown":[193],"polymer":[196,222],"detects":[197],"analytes":[199],"order":[202],"2,4,6-trinitrotoluene":[204],"(TNT)":[205],"\u223c":[206],"picric":[207],"acid":[208],"(PA)":[209],">":[210,213,216],"2,6-dinitrotoluene":[211],"(DNT)":[212],"cyclotrimethylenetrinitramine":[214],"(RDX)":[215],"nitrobenzene":[217],"(NB),":[218],"while":[219],"is":[223,231],"able":[224],"detect":[226],"aromatic":[228],"TNT":[229],"but":[230],"not":[232],"responsive":[233],"nonaromatic":[236],"RDX.":[237]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2015,"cited_by_count":7},{"year":2014,"cited_by_count":2}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2016-06-24T00:00:00"}