{"id":"https://openalex.org/W4285085352","doi":"https://doi.org/10.1007/s00214-022-02896-4","title":"A DFT theoretical investigation on the interplay effects between cation-\u03c0 and intramolecular hydrogen bond interactions in the mesalazine\u22efFe2+ binary complex","display_name":"A DFT theoretical investigation on the interplay effects between cation-\u03c0 and intramolecular hydrogen bond interactions in the mesalazine\u22efFe2+ binary complex","publication_year":2022,"publication_date":"2022-07-13","ids":{"openalex":"https://openalex.org/W4285085352","doi":"https://doi.org/10.1007/s00214-022-02896-4"},"language":"en","primary_location":{"id":"doi:10.1007/s00214-022-02896-4","doi":"https://doi.org/10.1007/s00214-022-02896-4","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s00214-022-02896-4","pdf_url":null,"source":{"id":"https://openalex.org/S81945236","display_name":"Theoretical Chemistry Accounts","issn_l":"1432-2234","issn":["1432-2234","1432-881X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-3","vabb-shw"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Theoretical Chemistry Accounts","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/A5021967707","display_name":"Marziyeh Mohammadi","orcid":"https://orcid.org/0000-0003-2139-7038","observed_orcids":["https://orcid.org/0000-0003-2139-7038"]},"institutions":[{"id":"https://openalex.org/I3020488725","display_name":"Vali Asr University of Rafsanjan","ror":"https://ror.org/056xnk046","country_code":"IR","type":"education","lineage":["https://openalex.org/I3020488725"]}],"countries":["IR"],"is_corresponding":true,"raw_author_name":"Marziyeh Mohammadi","raw_affiliation_strings":["Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, P. O. Box: 77176, Rafsanjan, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, P. O. Box: 77176, Rafsanjan, Iran","institution_ids":["https://openalex.org/I3020488725"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Fatemeh Hoseinpour","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I3020488725","display_name":"Vali Asr University of Rafsanjan","ror":"https://ror.org/056xnk046","country_code":"IR","type":"education","lineage":["https://openalex.org/I3020488725"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Fatemeh Hoseinpour","raw_affiliation_strings":["Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, P. O. Box: 77176, Rafsanjan, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, P. O. Box: 77176, Rafsanjan, Iran","institution_ids":["https://openalex.org/I3020488725"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5015702600","display_name":"Azadeh Khanmohammadi","orcid":"https://orcid.org/0000-0002-2444-4031","observed_orcids":["https://orcid.org/0000-0002-2444-4031"]},"institutions":[{"id":"https://openalex.org/I55547365","display_name":"Payame Noor University","ror":"https://ror.org/031699d98","country_code":"IR","type":"education","lineage":["https://openalex.org/I55547365"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Azadeh Khanmohammadi","raw_affiliation_strings":["Department of Chemistry, Payame Noor University, PO Box 19395-3697, Tehran, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Payame Noor University, PO Box 19395-3697, Tehran, Iran","institution_ids":["https://openalex.org/I55547365"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5021967707"],"corresponding_institution_ids":["https://openalex.org/I3020488725"],"apc_list":{"value":3280,"currency":"USD","value_usd":3280},"apc_paid":null,"fwci":0.914,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.64116369,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":97},"biblio":{"volume":"141","issue":"8","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9980000257492065,"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"}},"topics":[{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9980000257492065,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0010999999940395355,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10578","display_name":"Supramolecular Chemistry and Complexes","score":0.00019999999494757503,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/5-aminosalicylic-acid","display_name":"5-aminosalicylic acid","score":0.9769999980926514},{"id":"https://openalex.org/keywords/cation-pi-interactions","display_name":"cation-\u03c0 interactions","score":0.9160000085830688},{"id":"https://openalex.org/keywords/intramolecular-hydrogen-bonding","display_name":"intramolecular hydrogen bonding","score":0.8849999904632568},{"id":"https://openalex.org/keywords/binary-complexes","display_name":"binary complexes","score":0.47600001096725464},{"id":"https://openalex.org/keywords/solvent-effects","display_name":"solvent effects","score":0.9390000104904175},{"id":"https://openalex.org/keywords/benzene-complexes","display_name":"benzene complexes","score":0.49799999594688416},{"id":"https://openalex.org/keywords/hydrogen-bond-strength","display_name":"hydrogen bond strength","score":0.4699999988079071},{"id":"https://openalex.org/keywords/frontier-molecular-orbitals","display_name":"frontier molecular orbitals","score":0.8240000009536743},{"id":"https://openalex.org/keywords/chemical-hardness","display_name":"chemical hardness","score":0.9539999961853027},{"id":"https://openalex.org/keywords/electronic-chemical-potential","display_name":"electronic chemical potential","score":0.9580000042915344},{"id":"https://openalex.org/keywords/noncovalent-interactions","display_name":"non-covalent interactions","score":0.6620000004768372}],"concepts":[{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.8609368205070496},{"id":"https://openalex.org/C2779174533","wikidata":"https://www.wikidata.org/wiki/Q412479","display_name":"Mesalazine","level":4,"score":0.7899110317230225},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.7576290965080261},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6845410466194153},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5576025247573853},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5123535394668579},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4827791750431061},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.47419601678848267},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.4642665386199951},{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.4592421352863312},{"id":"https://openalex.org/C178213299","wikidata":"https://www.wikidata.org/wiki/Q44424","display_name":"Chemical bond","level":2,"score":0.41815340518951416},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.149271160364151},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.06812587380409241},{"id":"https://openalex.org/C2780479503","wikidata":"https://www.wikidata.org/wiki/Q1477","display_name":"Ulcerative colitis","level":3,"score":0.0},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","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/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1007/s00214-022-02896-4","doi":"https://doi.org/10.1007/s00214-022-02896-4","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s00214-022-02896-4","pdf_url":null,"source":{"id":"https://openalex.org/S81945236","display_name":"Theoretical Chemistry Accounts","issn_l":"1432-2234","issn":["1432-2234","1432-881X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-3","vabb-shw"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Theoretical Chemistry Accounts","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":61,"referenced_works":["https://openalex.org/W1546747296","https://openalex.org/W1966015619","https://openalex.org/W1968506014","https://openalex.org/W1969743677","https://openalex.org/W1972690801","https://openalex.org/W1979858085","https://openalex.org/W1983813608","https://openalex.org/W1984702181","https://openalex.org/W1986605589","https://openalex.org/W1987974122","https://openalex.org/W1992373053","https://openalex.org/W2008521491","https://openalex.org/W2014667064","https://openalex.org/W2018310470","https://openalex.org/W2024513902","https://openalex.org/W2028757497","https://openalex.org/W2034887752","https://openalex.org/W2036904285","https://openalex.org/W2038767330","https://openalex.org/W2040461080","https://openalex.org/W2043775104","https://openalex.org/W2046829847","https://openalex.org/W2047788208","https://openalex.org/W2047937197","https://openalex.org/W2051469879","https://openalex.org/W2051728712","https://openalex.org/W2054789208","https://openalex.org/W2069040311","https://openalex.org/W2078119532","https://openalex.org/W2084177622","https://openalex.org/W2090252305","https://openalex.org/W2092709309","https://openalex.org/W2095474273","https://openalex.org/W2117074047","https://openalex.org/W2124835719","https://openalex.org/W2129455301","https://openalex.org/W2141074519","https://openalex.org/W2148941593","https://openalex.org/W2150697053","https://openalex.org/W2157394753","https://openalex.org/W2171445884","https://openalex.org/W2273928876","https://openalex.org/W2741097387","https://openalex.org/W2998035329","https://openalex.org/W3046965237","https://openalex.org/W3109029673","https://openalex.org/W3135164308","https://openalex.org/W3136218825","https://openalex.org/W3170879058","https://openalex.org/W3184610750","https://openalex.org/W3207511366","https://openalex.org/W4200486796","https://openalex.org/W4225305651","https://openalex.org/W4229035087","https://openalex.org/W4231649355","https://openalex.org/W4246538139","https://openalex.org/W4280578201","https://openalex.org/W4281662913","https://openalex.org/W4300611374","https://openalex.org/W4388166533","https://openalex.org/W4388166534"],"related_works":["https://openalex.org/W3170363442","https://openalex.org/W3181949501","https://openalex.org/W3128850729","https://openalex.org/W3125920359","https://openalex.org/W4408114316","https://openalex.org/W3109029673","https://openalex.org/W2572354867","https://openalex.org/W3046965237","https://openalex.org/W4405079189","https://openalex.org/W2738345927"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":2}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2022-07-14T00:00:00"}