{"id":"https://openalex.org/W4403285239","doi":"https://doi.org/10.1016/j.mtcomm.2024.110632","title":"Structure, DFT calculations, spectroscopic characterization, and solvent-dependent HOMO-LUMO studies of 3-(hydroxymethyl) pyridinium 4-hydroxybenzenesulfonate","display_name":"Structure, DFT calculations, spectroscopic characterization, and solvent-dependent HOMO-LUMO studies of 3-(hydroxymethyl) pyridinium 4-hydroxybenzenesulfonate","publication_year":2024,"publication_date":"2024-10-11","ids":{"openalex":"https://openalex.org/W4403285239","doi":"https://doi.org/10.1016/j.mtcomm.2024.110632"},"language":"en","primary_location":{"id":"doi:10.1016/j.mtcomm.2024.110632","doi":"https://doi.org/10.1016/j.mtcomm.2024.110632","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.mtcomm.2024.110632","pdf_url":null,"source":{"id":"https://openalex.org/S2765035490","display_name":"Materials Today Communications","issn_l":"2352-4928","issn":["2352-4928"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Materials Today Communications","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/A5093399612","display_name":"E. Mohanapriya","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I85461943","display_name":"Saveetha University","ror":"https://ror.org/0034me914","country_code":"IN","type":"education","lineage":["https://openalex.org/I85461943"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"E. Mohanapriya","raw_affiliation_strings":["Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Saveetha University,\u00a0Thandalam,\u00a0Chennai 602 105,\u00a0India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Saveetha University,\u00a0Thandalam,\u00a0Chennai 602 105,\u00a0India","institution_ids":["https://openalex.org/I85461943"]}]},{"author_position":"middle","author":{"id":null,"display_name":"S. Elangovan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I301615471","display_name":"Wollega University","ror":"https://ror.org/00316zc91","country_code":"ET","type":"education","lineage":["https://openalex.org/I301615471"]}],"countries":["ET"],"is_corresponding":false,"raw_author_name":"S. Elangovan","raw_affiliation_strings":["Department of Physics, College of Natural and Computational Sciences, Wollega University,\u00a0Nekemte,\u00a0Ethiopia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, College of Natural and Computational Sciences, Wollega University,\u00a0Nekemte,\u00a0Ethiopia","institution_ids":["https://openalex.org/I301615471"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039460323","display_name":"Jan Janczak","orcid":"https://orcid.org/0000-0001-9826-5821","observed_orcids":["https://orcid.org/0000-0001-9826-5821"]},"institutions":[{"id":"https://openalex.org/I4210153299","display_name":"W\u0142odzimierz Trzebiatowski Institute of Low Temperature and Structure Research","ror":"https://ror.org/04xdyc983","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210153299","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I99542240","display_name":"Polish Academy of Sciences","ror":"https://ror.org/01dr6c206","country_code":"PL","type":"government","lineage":["https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Jan Janczak","raw_affiliation_strings":["Institute of Low Temperature and Structure Research, Polish Academy of Sciences,\u00a0Ok\u00f3lna 2 str., 50-422,\u00a0Wroclaw,\u00a0Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Low Temperature and Structure Research, Polish Academy of Sciences,\u00a0Ok\u00f3lna 2 str., 50-422,\u00a0Wroclaw,\u00a0Poland","institution_ids":["https://openalex.org/I4210153299","https://openalex.org/I99542240"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5106684393","display_name":"Kalpana Sukumar","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I85461943","display_name":"Saveetha University","ror":"https://ror.org/0034me914","country_code":"IN","type":"education","lineage":["https://openalex.org/I85461943"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Kalpana Sukumar","raw_affiliation_strings":["Department of Physics, Saveetha Engineering college, Saveetha Nagar,\u00a0Thandalam,\u00a0Chennai 602 105,\u00a0India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Saveetha Engineering college, Saveetha Nagar,\u00a0Thandalam,\u00a0Chennai 602 105,\u00a0India","institution_ids":["https://openalex.org/I85461943"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111201048","display_name":"N. Kanagathara","orcid":"https://orcid.org/0000-0002-3368-3771","observed_orcids":["https://orcid.org/0000-0002-3368-3771"]},"institutions":[{"id":"https://openalex.org/I85461943","display_name":"Saveetha University","ror":"https://ror.org/0034me914","country_code":"IN","type":"education","lineage":["https://openalex.org/I85461943"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"N. Kanagathara","raw_affiliation_strings":["Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Saveetha University,\u00a0Thandalam,\u00a0Chennai 602 105,\u00a0India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Saveetha University,\u00a0Thandalam,\u00a0Chennai 602 105,\u00a0India","institution_ids":["https://openalex.org/I85461943"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010641722","display_name":"Venkatesan Ragavendran","orcid":"https://orcid.org/0000-0001-6620-4901","observed_orcids":["https://orcid.org/0000-0001-6620-4901"]},"institutions":[{"id":"https://openalex.org/I4399657946","display_name":"Rajalakshmi Engineering College","ror":"https://ror.org/01dw2vm55","country_code":"IN","type":"education","lineage":["https://openalex.org/I4399657946"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"V. Ragavendran","raw_affiliation_strings":["Department of Physics, Rajalakshmi Engineering college,\u00a0Thandalam,\u00a0Chennai 602 105,\u00a0India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Rajalakshmi Engineering college,\u00a0Thandalam,\u00a0Chennai 602 105,\u00a0India","institution_ids":["https://openalex.org/I4399657946"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5088710538","display_name":"M.K. Marchewka","orcid":"https://orcid.org/0000-0001-8634-0265","observed_orcids":["https://orcid.org/0000-0001-8634-0265"]},"institutions":[{"id":"https://openalex.org/I4210153299","display_name":"W\u0142odzimierz Trzebiatowski Institute of Low Temperature and Structure Research","ror":"https://ror.org/04xdyc983","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210153299","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I99542240","display_name":"Polish Academy of Sciences","ror":"https://ror.org/01dr6c206","country_code":"PL","type":"government","lineage":["https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"M.K. Marchewka","raw_affiliation_strings":["Institute of Low Temperature and Structure Research, Polish Academy of Sciences,\u00a0Ok\u00f3lna 2 str., 50-422,\u00a0Wroclaw,\u00a0Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Low Temperature and Structure Research, Polish Academy of Sciences,\u00a0Ok\u00f3lna 2 str., 50-422,\u00a0Wroclaw,\u00a0Poland","institution_ids":["https://openalex.org/I4210153299","https://openalex.org/I99542240"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5111201048"],"corresponding_institution_ids":["https://openalex.org/I85461943"],"apc_list":{"value":2430,"currency":"USD","value_usd":2430},"apc_paid":null,"fwci":1.7404,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.83199174,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"41","issue":null,"first_page":"110632","last_page":"110632"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10464","display_name":"Crystal structures of chemical compounds","score":0.9082000255584717,"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"}},"topics":[{"id":"https://openalex.org/T10464","display_name":"Crystal structures of chemical compounds","score":0.9082000255584717,"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"}},{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.05939999967813492,"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":0.025100000202655792,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/crystal-structure","display_name":"crystal structure","score":0.8569999933242798},{"id":"https://openalex.org/keywords/vibrational-spectra","display_name":"vibrational spectra","score":0.6959999799728394},{"id":"https://openalex.org/keywords/solvent-effects","display_name":"solvent effects","score":0.6110000014305115},{"id":"https://openalex.org/keywords/homo-lumo-analysis","display_name":"HOMO-LUMO analysis","score":0.9570000171661377},{"id":"https://openalex.org/keywords/hirshfeld-surface-analysis","display_name":"Hirshfeld surface analysis","score":0.8949999809265137},{"id":"https://openalex.org/keywords/2d-fingerprint-plots","display_name":"2D fingerprint plots","score":0.8700000047683716},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.8999999761581421},{"id":"https://openalex.org/keywords/drug-likeness","display_name":"drug-likeness","score":0.9869999885559082},{"id":"https://openalex.org/keywords/pyridinium-salts","display_name":"pyridinium salts","score":0.5899999737739563},{"id":"https://openalex.org/keywords/electronic-transitions","display_name":"electronic transitions","score":0.7360000014305115}],"concepts":[{"id":"https://openalex.org/C2780591741","wikidata":"https://www.wikidata.org/wiki/Q899405","display_name":"Hydroxymethyl","level":2,"score":0.8814965486526489},{"id":"https://openalex.org/C2777221202","wikidata":"https://www.wikidata.org/wiki/Q2518436","display_name":"Pyridinium","level":2,"score":0.8559197187423706},{"id":"https://openalex.org/C14158195","wikidata":"https://www.wikidata.org/wiki/Q899637","display_name":"HOMO/LUMO","level":3,"score":0.8110675811767578},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.8029136061668396},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.6647775173187256},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.6035884618759155},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4319861829280853},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.33266642689704895},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.28810492157936096},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.17179322242736816},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.15856561064720154},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.06807631254196167}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.mtcomm.2024.110632","doi":"https://doi.org/10.1016/j.mtcomm.2024.110632","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.mtcomm.2024.110632","pdf_url":null,"source":{"id":"https://openalex.org/S2765035490","display_name":"Materials Today Communications","issn_l":"2352-4928","issn":["2352-4928"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Materials Today Communications","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":72,"referenced_works":["https://openalex.org/W1959473616","https://openalex.org/W1965173894","https://openalex.org/W1968339413","https://openalex.org/W1969290660","https://openalex.org/W1979935539","https://openalex.org/W1988080518","https://openalex.org/W1990863118","https://openalex.org/W1999180553","https://openalex.org/W1999882317","https://openalex.org/W2009006517","https://openalex.org/W2012488984","https://openalex.org/W2013176211","https://openalex.org/W2014698996","https://openalex.org/W2014858249","https://openalex.org/W2023271753","https://openalex.org/W2026711370","https://openalex.org/W2027789932","https://openalex.org/W2040495348","https://openalex.org/W2045723562","https://openalex.org/W2046412723","https://openalex.org/W2047544230","https://openalex.org/W2057447851","https://openalex.org/W2057815662","https://openalex.org/W2058363175","https://openalex.org/W2059005782","https://openalex.org/W2068987983","https://openalex.org/W2072017480","https://openalex.org/W2078840723","https://openalex.org/W2082639590","https://openalex.org/W2088702507","https://openalex.org/W2094642658","https://openalex.org/W2097956574","https://openalex.org/W2105668062","https://openalex.org/W2107865292","https://openalex.org/W2110572162","https://openalex.org/W2120436453","https://openalex.org/W2129579634","https://openalex.org/W2157525818","https://openalex.org/W2211006605","https://openalex.org/W2291926981","https://openalex.org/W2296150252","https://openalex.org/W2309991034","https://openalex.org/W2345886465","https://openalex.org/W2584436008","https://openalex.org/W2588365016","https://openalex.org/W2588800046","https://openalex.org/W2593436234","https://openalex.org/W2618862425","https://openalex.org/W2751994055","https://openalex.org/W2758918724","https://openalex.org/W2802779162","https://openalex.org/W2809746771","https://openalex.org/W2888936354","https://openalex.org/W2894773051","https://openalex.org/W2901733359","https://openalex.org/W2980873600","https://openalex.org/W2995074854","https://openalex.org/W3020002577","https://openalex.org/W3127999245","https://openalex.org/W3143664544","https://openalex.org/W3158862901","https://openalex.org/W3174548913","https://openalex.org/W3195869979","https://openalex.org/W4212960338","https://openalex.org/W4240948067","https://openalex.org/W4281993013","https://openalex.org/W4296849007","https://openalex.org/W4361219197","https://openalex.org/W4389080130","https://openalex.org/W4400105894","https://openalex.org/W6808768310","https://openalex.org/W6823196873"],"related_works":["https://openalex.org/W4400105894","https://openalex.org/W2054184818","https://openalex.org/W2089252714","https://openalex.org/W2131488363","https://openalex.org/W3195501998","https://openalex.org/W2107492986","https://openalex.org/W4414001610","https://openalex.org/W2383985077","https://openalex.org/W2026703374","https://openalex.org/W4386967601"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":1}],"updated_date":"2026-10-27T15:51:10.671819","created_date":"2024-10-11T00:00:00"}