{"id":"https://openalex.org/W4366159561","doi":"https://doi.org/10.1080/10406638.2023.2198723","title":"Solid-state Synthesis, electronic Structure Studies, Solvent Interaction through Hydrogen Bonding, and Molecular Docking Studies of 2,2\u2019-((1,2-Phenylenebis(Azaneylylidene))Bis (Methaneylylidene))Diphenol from o -Phenylenediamine and Salicylaldehyde","display_name":"Solid-state Synthesis, electronic Structure Studies, Solvent Interaction through Hydrogen Bonding, and Molecular Docking Studies of 2,2\u2019-((1,2-Phenylenebis(Azaneylylidene))Bis (Methaneylylidene))Diphenol from o -Phenylenediamine and Salicylaldehyde","publication_year":2023,"publication_date":"2023-04-17","ids":{"openalex":"https://openalex.org/W4366159561","doi":"https://doi.org/10.1080/10406638.2023.2198723"},"language":"en","primary_location":{"id":"doi:10.1080/10406638.2023.2198723","doi":"https://doi.org/10.1080/10406638.2023.2198723","is_oa":false,"landing_page_url":"https://doi.org/10.1080/10406638.2023.2198723","pdf_url":null,"source":{"id":"https://openalex.org/S178924077","display_name":"Polycyclic aromatic compounds","issn_l":"1026-7743","issn":["1026-7743","1040-6638","1563-5333"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Polycyclic Aromatic Compounds","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5028065496","display_name":"Natarajan Elangovan","orcid":"https://orcid.org/0000-0002-8665-0519","observed_orcids":["https://orcid.org/0000-0002-8665-0519"]},"institutions":[{"id":"https://openalex.org/I101407740","display_name":"Chandigarh University","ror":"https://ror.org/05t4pvx35","country_code":"IN","type":"education","lineage":["https://openalex.org/I101407740"]},{"id":"https://openalex.org/I177436651","display_name":"Mahatma Gandhi University","ror":"https://ror.org/00h4spn88","country_code":"IN","type":"education","lineage":["https://openalex.org/I177436651"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"N. Elangovan","raw_affiliation_strings":["Department of Chemistry, St Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, India","Department of Mechanical Engineering, University Centre for Research & Development Chandigarh University, Mohali, Punjab, India"],"raw_orcid":"https://orcid.org/0000-0002-8665-0519","affiliations":[{"raw_affiliation_string":"Department of Chemistry, St Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, India","institution_ids":["https://openalex.org/I177436651"]},{"raw_affiliation_string":"Department of Mechanical Engineering, University Centre for Research & Development Chandigarh University, Mohali, Punjab, India","institution_ids":["https://openalex.org/I101407740"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023644130","display_name":"T. Sankar Ganesan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4076070","display_name":"Bharathidasan University","ror":"https://ror.org/02w7vnb60","country_code":"IN","type":"education","lineage":["https://openalex.org/I4076070"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"T. Sankar Ganesan","raw_affiliation_strings":["Department of Chemistry, Arignar Anna Government Arts College, Musiri, Bharathidasan University, Tiruchirappalli, Tamil Nadu, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Arignar Anna Government Arts College, Musiri, Bharathidasan University, Tiruchirappalli, Tamil Nadu, India","institution_ids":["https://openalex.org/I4076070"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003757813","display_name":"B. Rajeswari","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"B. Rajeswari","raw_affiliation_strings":["Department of Chemistry, K. Ramakrishnan College of Engineering (Autonomous), Trichy, Tamil Nadu, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, K. Ramakrishnan College of Engineering (Autonomous), Trichy, Tamil Nadu, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043924669","display_name":"A. Kanagavalli","orcid":"https://orcid.org/0000-0003-1517-3265","observed_orcids":["https://orcid.org/0000-0003-1517-3265"]},"institutions":[{"id":"https://openalex.org/I4076070","display_name":"Bharathidasan University","ror":"https://ror.org/02w7vnb60","country_code":"IN","type":"education","lineage":["https://openalex.org/I4076070"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"A. Kanagavalli","raw_affiliation_strings":["Department of Physics, Government Arts College, Bharathidasan University, Tiruchirappalli, Tamil Nadu, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Government Arts College, Bharathidasan University, Tiruchirappalli, Tamil Nadu, India","institution_ids":["https://openalex.org/I4076070"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040492913","display_name":"S. Kokilavani","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4076070","display_name":"Bharathidasan University","ror":"https://ror.org/02w7vnb60","country_code":"IN","type":"education","lineage":["https://openalex.org/I4076070"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"S. Kokilavani","raw_affiliation_strings":["Department of Chemistry, Arignar Anna Government Arts College, Musiri, Bharathidasan University, Tiruchirappalli, Tamil Nadu, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Arignar Anna Government Arts College, Musiri, Bharathidasan University, Tiruchirappalli, Tamil Nadu, India","institution_ids":["https://openalex.org/I4076070"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090470089","display_name":"S. Sowrirajan","orcid":"https://orcid.org/0000-0002-4865-3575","observed_orcids":["https://orcid.org/0000-0002-4865-3575"]},"institutions":[{"id":"https://openalex.org/I134085113","display_name":"King Fahd University of Petroleum and Minerals","ror":"https://ror.org/03yez3163","country_code":"SA","type":"education","lineage":["https://openalex.org/I134085113"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"S. Sowrirajan","raw_affiliation_strings":["Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran, Kingdom of Saudi Arabia"],"raw_orcid":"https://orcid.org/0000-0002-4865-3575","affiliations":[{"raw_affiliation_string":"Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran, Kingdom of Saudi Arabia","institution_ids":["https://openalex.org/I134085113"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091570394","display_name":"Srinivasan Chandrasekar","orcid":"https://orcid.org/0000-0003-2060-6029","observed_orcids":["https://orcid.org/0000-0003-2060-6029"]},"institutions":[{"id":"https://openalex.org/I4076070","display_name":"Bharathidasan University","ror":"https://ror.org/02w7vnb60","country_code":"IN","type":"education","lineage":["https://openalex.org/I4076070"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"S. Chandrasekar","raw_affiliation_strings":["Department of Chemistry, Arignar Anna Government Arts College, Musiri, Bharathidasan University, Tiruchirappalli, Tamil Nadu, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Arignar Anna Government Arts College, Musiri, Bharathidasan University, Tiruchirappalli, Tamil Nadu, India","institution_ids":["https://openalex.org/I4076070"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5044269820","display_name":"Renjith Thomas","orcid":"https://orcid.org/0000-0003-0011-633X","observed_orcids":["https://orcid.org/0000-0003-0011-633X"]},"institutions":[{"id":"https://openalex.org/I177436651","display_name":"Mahatma Gandhi University","ror":"https://ror.org/00h4spn88","country_code":"IN","type":"education","lineage":["https://openalex.org/I177436651"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Renjith Thomas","raw_affiliation_strings":["Department of Chemistry, St Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, India"],"raw_orcid":"https://orcid.org/0000-0003-0011-633X","affiliations":[{"raw_affiliation_string":"Department of Chemistry, St Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, India","institution_ids":["https://openalex.org/I177436651"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5028065496","https://openalex.org/A5044269820","https://openalex.org/A5091570394"],"corresponding_institution_ids":["https://openalex.org/I101407740","https://openalex.org/I177436651","https://openalex.org/I4076070"],"apc_list":null,"apc_paid":null,"fwci":0.9639,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.68243157,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":98},"biblio":{"volume":"44","issue":"3","first_page":"1495","last_page":"1519"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9550999999046326,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9550999999046326,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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/T10798","display_name":"Crystallography and molecular interactions","score":0.012400000356137753,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/T10464","display_name":"Crystal structures of chemical compounds","score":0.006899999920278788,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/schiff-base","display_name":"Schiff base","score":0.6809999942779541},{"id":"https://openalex.org/keywords/o-phenylenediamine","display_name":"o-phenylenediamine","score":0.9660000205039978},{"id":"https://openalex.org/keywords/salicylaldehyde","display_name":"salicylaldehyde","score":0.9990000128746033},{"id":"https://openalex.org/keywords/solid-state-synthesis","display_name":"solid-state synthesis","score":0.8429999947547913},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.9390000104904175},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.8799999952316284},{"id":"https://openalex.org/keywords/solvent-interactions","display_name":"solvent interactions","score":0.9300000071525574},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7490000128746033},{"id":"https://openalex.org/keywords/drug-likeness","display_name":"drug-likeness","score":0.7049999833106995},{"id":"https://openalex.org/keywords/nbo-analysis","display_name":"natural bond orbital analysis","score":0.574999988079071},{"id":"https://openalex.org/keywords/topological-analysis","display_name":"topological analysis","score":0.49399998784065247},{"id":"https://openalex.org/keywords/uv-visible-absorption","display_name":"UV-visible absorption","score":0.5260000228881836}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.914226770401001},{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.8797022104263306},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.7498090863227844},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.6499629616737366},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.6494813561439514},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.639079213142395},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.6124585866928101},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5488156676292419},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5348424315452576},{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.4325483441352844},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4162677526473999},{"id":"https://openalex.org/C14158195","wikidata":"https://www.wikidata.org/wiki/Q899637","display_name":"HOMO/LUMO","level":3,"score":0.41410893201828003},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.35742318630218506},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3523362874984741},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.14661014080047607},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1080/10406638.2023.2198723","doi":"https://doi.org/10.1080/10406638.2023.2198723","is_oa":false,"landing_page_url":"https://doi.org/10.1080/10406638.2023.2198723","pdf_url":null,"source":{"id":"https://openalex.org/S178924077","display_name":"Polycyclic aromatic compounds","issn_l":"1026-7743","issn":["1026-7743","1040-6638","1563-5333"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Polycyclic Aromatic Compounds","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":92,"referenced_works":["https://openalex.org/W1981901278","https://openalex.org/W1995766655","https://openalex.org/W2021766309","https://openalex.org/W2036708333","https://openalex.org/W2055395043","https://openalex.org/W2075672818","https://openalex.org/W2091971622","https://openalex.org/W2280045255","https://openalex.org/W2414552248","https://openalex.org/W2516351507","https://openalex.org/W2574007184","https://openalex.org/W2606752783","https://openalex.org/W2800094878","https://openalex.org/W2808287755","https://openalex.org/W2808830698","https://openalex.org/W2883505431","https://openalex.org/W2892544879","https://openalex.org/W2908632020","https://openalex.org/W2917051917","https://openalex.org/W2946081377","https://openalex.org/W2962578087","https://openalex.org/W2995974900","https://openalex.org/W3006685464","https://openalex.org/W3011448662","https://openalex.org/W3014989271","https://openalex.org/W3034093674","https://openalex.org/W3046355844","https://openalex.org/W3048651069","https://openalex.org/W3084569205","https://openalex.org/W3092980811","https://openalex.org/W3094352481","https://openalex.org/W3101483509","https://openalex.org/W3155020787","https://openalex.org/W3160074836","https://openalex.org/W3163831300","https://openalex.org/W3165402061","https://openalex.org/W3172735680","https://openalex.org/W3173376560","https://openalex.org/W3173393957","https://openalex.org/W3184797944","https://openalex.org/W3191463060","https://openalex.org/W3197879104","https://openalex.org/W3197909017","https://openalex.org/W3198058739","https://openalex.org/W3203259848","https://openalex.org/W3204952372","https://openalex.org/W3205210885","https://openalex.org/W3205278671","https://openalex.org/W3209610210","https://openalex.org/W4200198660","https://openalex.org/W4206079885","https://openalex.org/W4206124305","https://openalex.org/W4206984842","https://openalex.org/W4212847969","https://openalex.org/W4213174216","https://openalex.org/W4214732650","https://openalex.org/W4214832404","https://openalex.org/W4220997435","https://openalex.org/W4221020413","https://openalex.org/W4223949637","https://openalex.org/W4225164025","https://openalex.org/W4281261649","https://openalex.org/W4281491878","https://openalex.org/W4281676236","https://openalex.org/W4281679692","https://openalex.org/W4281872151","https://openalex.org/W4282983312","https://openalex.org/W4283010460","https://openalex.org/W4283072623","https://openalex.org/W4288045420","https://openalex.org/W4292707307","https://openalex.org/W4292730304","https://openalex.org/W4292806349","https://openalex.org/W4293011072","https://openalex.org/W4294091429","https://openalex.org/W4294958152","https://openalex.org/W4295873433","https://openalex.org/W4296126338","https://openalex.org/W4296197497","https://openalex.org/W4296204428","https://openalex.org/W4297042637","https://openalex.org/W4297546407","https://openalex.org/W4302774147","https://openalex.org/W4306315821","https://openalex.org/W4306412471","https://openalex.org/W4307815453","https://openalex.org/W4308486527","https://openalex.org/W4311093360","https://openalex.org/W4311773125","https://openalex.org/W4313398823","https://openalex.org/W4318818536","https://openalex.org/W4392706863"],"related_works":["https://openalex.org/W4387582358","https://openalex.org/W4317369680","https://openalex.org/W4318827031","https://openalex.org/W4378651250","https://openalex.org/W4311772776","https://openalex.org/W4313561637","https://openalex.org/W4387434690","https://openalex.org/W6977058723","https://openalex.org/W3140476111","https://openalex.org/W4294958152"],"abstract_inverted_index":{"The":[0,12,22,33,69,79,91,129],"compound":[1],"was":[2,35,57,72,81],"synthesized":[3],"and":[4,9,31,41,52,67,89,97],"characterized":[5],"with":[6],"Infrared,":[7],"UV,":[8],"NMR":[10],"studies.":[11],"present":[13],"work":[14],"is":[15,124,137],"theoretically":[16,73],"investigated":[17],"using":[18,27,75,126,139],"B3LYP/cc-pVDZ":[19,80],"basis":[20,29],"set.":[21],"LED":[23],"has":[24,114],"been":[25],"performed":[26,125,138],"PBE0-D3/deft-TZVP":[28],"set":[30],"DLPNO-CCSD(T).":[32],"DFT":[34],"used":[36,82],"to":[37,59,83,117],"define":[38],"the":[39,44,48,55,76,85,95,105,111,115,134,140],"structure":[40],"geometry":[42],"of":[43,100],"compound.":[45],"To":[46,108],"identify":[47],"primary":[49],"binding":[50],"sites":[51],"weak":[53],"interactions,":[54],"Multiwfn-3.8":[56],"subjected":[58],"a":[60,119,121,127],"topological":[61],"analyses,":[62],"including":[63],"ELF,":[64],"LOL,":[65],"ALIE,":[66],"RDG.":[68],"UV-Visible":[70],"spectrum":[71],"analyzed":[74],"TD-SCF":[77],"method.":[78],"measure":[84],"HOMO-LUMO,":[86],"MEP,":[87],"NBO,":[88],"NLO.":[90],"NBO":[92],"calculations":[93],"investigate":[94],"intermolecular":[96],"intramolecular":[98],"movement":[99],"charges,":[101],"as":[102,104],"well":[103],"molecule":[106,113],"stability.":[107],"determine":[109],"whether":[110],"CS1":[112],"potential":[116],"become":[118],"drug,":[120],"pharmacological":[122],"investigation":[123],"Swiss-ADME.":[128],"docking":[130],"study":[131],"done":[132],"against":[133],"1NXU":[135],"protein":[136],"Auto-dock.":[141]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":2}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2023-04-19T00:00:00"}