{"id":"https://openalex.org/W4390571098","doi":"https://doi.org/10.3390/computation12010005","title":"Implicit and Explicit Solvent Effects on the Global Reactivity and the Density Topological Parameters of the Preferred Conformers of Caespitate","display_name":"Implicit and Explicit Solvent Effects on the Global Reactivity and the Density Topological Parameters of the Preferred Conformers of Caespitate","publication_year":2024,"publication_date":"2024-01-03","ids":{"openalex":"https://openalex.org/W4390571098","doi":"https://doi.org/10.3390/computation12010005"},"language":"en","primary_location":{"id":"doi:10.3390/computation12010005","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation12010005","pdf_url":"https://www.mdpi.com/2079-3197/12/1/5/pdf?version=1704249722","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"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":"Computation","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2079-3197/12/1/5/pdf?version=1704249722","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5093650018","display_name":"Andrea Moreno-Ceballos","orcid":null},"institutions":[{"id":"https://openalex.org/I721619","display_name":"Benem\u00e9rita Universidad Aut\u00f3noma de Puebla","ror":"https://ror.org/03p2z7827","country_code":"MX","type":"education","lineage":["https://openalex.org/I721619"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Andrea Moreno-Ceballos","raw_affiliation_strings":["Laboratorio de Qu\u00edmica Te\u00f3rica, Centro de Investigaci\u00f3n, Departamento de Fisicoqu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Edif. FCQ10, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, Puebla 72570, Mexico"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratorio de Qu\u00edmica Te\u00f3rica, Centro de Investigaci\u00f3n, Departamento de Fisicoqu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Edif. FCQ10, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, Puebla 72570, Mexico","institution_ids":["https://openalex.org/I721619"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053211689","display_name":"Mar\u00eda Eugenia Castro","orcid":"https://orcid.org/0000-0003-1716-7707"},"institutions":[{"id":"https://openalex.org/I721619","display_name":"Benem\u00e9rita Universidad Aut\u00f3noma de Puebla","ror":"https://ror.org/03p2z7827","country_code":"MX","type":"education","lineage":["https://openalex.org/I721619"]}],"countries":["MX"],"is_corresponding":true,"raw_author_name":"Mar\u00eda Eugenia Castro","raw_affiliation_strings":["Centro de Qu\u00edmica, Instituto de Ciencias, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Complejo de Ciencias, ICUAP, Edif. IC10, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, Puebla 72570, Mexico"],"raw_orcid":"https://orcid.org/0000-0003-1716-7707","affiliations":[{"raw_affiliation_string":"Centro de Qu\u00edmica, Instituto de Ciencias, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Complejo de Ciencias, ICUAP, Edif. IC10, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, Puebla 72570, Mexico","institution_ids":["https://openalex.org/I721619"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074050655","display_name":"Norma A. Caballero","orcid":"https://orcid.org/0000-0002-9410-5852"},"institutions":[{"id":"https://openalex.org/I721619","display_name":"Benem\u00e9rita Universidad Aut\u00f3noma de Puebla","ror":"https://ror.org/03p2z7827","country_code":"MX","type":"education","lineage":["https://openalex.org/I721619"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Norma A. Caballero","raw_affiliation_strings":["Facultad de Ciencias Biol\u00f3gicas, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Edif. BIO1, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, Puebla 72570, Mexico"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Facultad de Ciencias Biol\u00f3gicas, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Edif. BIO1, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, Puebla 72570, Mexico","institution_ids":["https://openalex.org/I721619"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059242905","display_name":"\u041b\u0438\u043b\u0438\u0430\u043d\u0430 \u041c\u0430\u043c\u043c\u0438\u043d\u043e","orcid":"https://orcid.org/0000-0002-3424-1975"},"institutions":[{"id":"https://openalex.org/I84929415","display_name":"University of Venda","ror":"https://ror.org/0338xea48","country_code":"ZA","type":"education","lineage":["https://openalex.org/I84929415"]}],"countries":["ZA"],"is_corresponding":false,"raw_author_name":"Liliana Mammino","raw_affiliation_strings":["Faculty of Science, Engineering and Agriculture, University of Venda, Thohoyandou 0950, South Africa"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Science, Engineering and Agriculture, University of Venda, Thohoyandou 0950, South Africa","institution_ids":["https://openalex.org/I84929415"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5057642744","display_name":"Francisco J. Mel\u00e9ndez","orcid":null},"institutions":[{"id":"https://openalex.org/I721619","display_name":"Benem\u00e9rita Universidad Aut\u00f3noma de Puebla","ror":"https://ror.org/03p2z7827","country_code":"MX","type":"education","lineage":["https://openalex.org/I721619"]}],"countries":["MX"],"is_corresponding":true,"raw_author_name":"Francisco J. Melendez","raw_affiliation_strings":["Laboratorio de Qu\u00edmica Te\u00f3rica, Centro de Investigaci\u00f3n, Departamento de Fisicoqu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Edif. FCQ10, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, Puebla 72570, Mexico"],"raw_orcid":"https://orcid.org/0000-0002-5796-0649","affiliations":[{"raw_affiliation_string":"Laboratorio de Qu\u00edmica Te\u00f3rica, Centro de Investigaci\u00f3n, Departamento de Fisicoqu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Edif. FCQ10, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, Puebla 72570, Mexico","institution_ids":["https://openalex.org/I721619"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5053211689","https://openalex.org/A5057642744"],"corresponding_institution_ids":["https://openalex.org/I721619"],"apc_list":{"value":1400,"currency":"CHF","value_usd":1515},"apc_paid":{"value":1400,"currency":"CHF","value_usd":1515},"fwci":1.6756,"has_fulltext":true,"cited_by_count":7,"citation_normalized_percentile":{"value":0.80923698,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":98},"biblio":{"volume":"12","issue":"1","first_page":"5","last_page":"5"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9998999834060669,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9998999834060669,"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/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9973000288009644,"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/T12191","display_name":"Chemical Reaction Mechanisms","score":0.9939000010490417,"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/conformational-isomerism","display_name":"Conformational isomerism","score":0.8867479562759399},{"id":"https://openalex.org/keywords/acetonitrile","display_name":"Acetonitrile","score":0.6465393304824829},{"id":"https://openalex.org/keywords/intramolecular-force","display_name":"Intramolecular force","score":0.6219787001609802},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.6132137179374695},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.588721513748169},{"id":"https://openalex.org/keywords/chloroform","display_name":"Chloroform","score":0.5598263740539551},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.5464800596237183},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5425645709037781},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.5364834070205688},{"id":"https://openalex.org/keywords/solvent-effects","display_name":"Solvent effects","score":0.48291894793510437},{"id":"https://openalex.org/keywords/oniom","display_name":"ONIOM","score":0.477128267288208},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.46273645758628845},{"id":"https://openalex.org/keywords/population","display_name":"Population","score":0.4563378393650055},{"id":"https://openalex.org/keywords/reactivity","display_name":"Reactivity (psychology)","score":0.4427059292793274},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.19723433256149292}],"concepts":[{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.8867479562759399},{"id":"https://openalex.org/C2777463227","wikidata":"https://www.wikidata.org/wiki/Q408047","display_name":"Acetonitrile","level":2,"score":0.6465393304824829},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.6219787001609802},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.6132137179374695},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.588721513748169},{"id":"https://openalex.org/C2781144210","wikidata":"https://www.wikidata.org/wiki/Q172275","display_name":"Chloroform","level":2,"score":0.5598263740539551},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.5464800596237183},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5425645709037781},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.5364834070205688},{"id":"https://openalex.org/C132439834","wikidata":"https://www.wikidata.org/wiki/Q7559035","display_name":"Solvent effects","level":3,"score":0.48291894793510437},{"id":"https://openalex.org/C2776165824","wikidata":"https://www.wikidata.org/wiki/Q7072760","display_name":"ONIOM","level":3,"score":0.477128267288208},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.46273645758628845},{"id":"https://openalex.org/C2908647359","wikidata":"https://www.wikidata.org/wiki/Q2625603","display_name":"Population","level":2,"score":0.4563378393650055},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.4427059292793274},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.19723433256149292},{"id":"https://openalex.org/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","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},{"id":"https://openalex.org/C144024400","wikidata":"https://www.wikidata.org/wiki/Q21201","display_name":"Sociology","level":0,"score":0.0},{"id":"https://openalex.org/C149923435","wikidata":"https://www.wikidata.org/wiki/Q37732","display_name":"Demography","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.3390/computation12010005","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation12010005","pdf_url":"https://www.mdpi.com/2079-3197/12/1/5/pdf?version=1704249722","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"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":"Computation","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:e303f0a4ef1849f5835a2fbee0d712e7","is_oa":true,"landing_page_url":"https://doaj.org/article/e303f0a4ef1849f5835a2fbee0d712e7","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation, Vol 12, Iss 1, p 5 (2024)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.3390/computation12010005","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation12010005","pdf_url":"https://www.mdpi.com/2079-3197/12/1/5/pdf?version=1704249722","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"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":"Computation","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation","score":0.4300000071525574}],"awards":[{"id":"https://openalex.org/G8534888780","display_name":null,"funder_award_id":"BUAP-CA-263","funder_id":"https://openalex.org/F4320323791","funder_display_name":"Benem\u00e9rita Universidad Aut\u00f3noma de Puebla"}],"funders":[{"id":"https://openalex.org/F4320321739","display_name":"Consejo Nacional de Ciencia y Tecnolog\u00eda","ror":"https://ror.org/059ex5q34"},{"id":"https://openalex.org/F4320323791","display_name":"Benem\u00e9rita Universidad Aut\u00f3noma de Puebla","ror":"https://ror.org/03p2z7827"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4390571098.pdf"},"referenced_works_count":46,"referenced_works":["https://openalex.org/W19666769","https://openalex.org/W1417170892","https://openalex.org/W1534242750","https://openalex.org/W1616641051","https://openalex.org/W1965237345","https://openalex.org/W1971282073","https://openalex.org/W1975708211","https://openalex.org/W1981203927","https://openalex.org/W1982265855","https://openalex.org/W1988091937","https://openalex.org/W2000798385","https://openalex.org/W2011215428","https://openalex.org/W2029667189","https://openalex.org/W2040123256","https://openalex.org/W2048077901","https://openalex.org/W2053174160","https://openalex.org/W2054164390","https://openalex.org/W2064168338","https://openalex.org/W2069924395","https://openalex.org/W2072631488","https://openalex.org/W2079473982","https://openalex.org/W2087059928","https://openalex.org/W2089962804","https://openalex.org/W2119547517","https://openalex.org/W2147421370","https://openalex.org/W2159001039","https://openalex.org/W2319564194","https://openalex.org/W2326773116","https://openalex.org/W2330409642","https://openalex.org/W2415036177","https://openalex.org/W2548947386","https://openalex.org/W2911997094","https://openalex.org/W2945297932","https://openalex.org/W2951757930","https://openalex.org/W3034310241","https://openalex.org/W3103806655","https://openalex.org/W3108237512","https://openalex.org/W3136954866","https://openalex.org/W4207070825","https://openalex.org/W4220661692","https://openalex.org/W4233998925","https://openalex.org/W4246386937","https://openalex.org/W4280595710","https://openalex.org/W4320729478","https://openalex.org/W6762512775","https://openalex.org/W6763755665"],"related_works":["https://openalex.org/W2006811353","https://openalex.org/W2113118392","https://openalex.org/W2047280630","https://openalex.org/W2040063313","https://openalex.org/W3207429509","https://openalex.org/W2027297235","https://openalex.org/W2063816596","https://openalex.org/W4376484650","https://openalex.org/W1941036552","https://openalex.org/W2783295583"],"abstract_inverted_index":{"In":[0,68,167,268],"the":[1,5,25,30,59,75,80,87,108,111,120,126,138,147,159,164,169,176,179,182,193,201,229,233,248,271,275,280],"search":[2,73],"to":[3,8,54,106,145,174,243],"cover":[4],"urgent":[6],"need":[7],"combat":[9],"infectious":[10],"diseases,":[11],"natural":[12],"products":[13],"have":[14,47,215],"gained":[15],"attention":[16,49],"in":[17,35,119,200,225,237,279],"recent":[18],"years.":[19],"The":[20,115,150,188,219],"caespitate":[21,76],"molecule,":[22],"isolated":[23],"from":[24],"plant":[26],"Helichrysum":[27],"caespititium":[28],"of":[29,62,110,178,181],"Asteraceae":[31],"family,":[32],"is":[33,40,199],"used":[34,91,144],"traditional":[36],"African":[37],"medicine.":[38],"Caespitate":[39],"an":[41,207],"acylphloroglucinol":[42],"with":[43,86,254,261,274],"biological":[44],"activity.":[45],"Acylphloroglucinols":[46],"attracted":[48],"for":[50,74,92,130,232],"treating":[51],"tuberculosis":[52],"due":[53,242],"their":[55,63],"structural":[56],"characteristics,":[57],"highlighting":[58],"stabilizing":[60],"effect":[61],"intramolecular":[64],"hydrogen":[65],"bonds":[66],"(IHBs).":[67],"this":[69],"work,":[70],"a":[71,216],"conformational":[72],"was":[77,104,143,172],"performed":[78,105,118],"using":[79,125,163],"MM":[81],"method.":[82],"Posteriorly,":[83],"DFT":[84],"calculations":[85,116],"APFD":[88],"functional":[89],"were":[90,117,156,235,259],"full":[93],"optimization":[94],"and":[95,123,134,152,185,196,204,213,228,256,263],"vibrational":[96],"frequencies,":[97],"obtaining":[98],"stable":[99,195],"structures.":[100],"A":[101],"population":[102],"analysis":[103],"predict":[107],"distribution":[109],"most":[112,183,194],"probable":[113],"conformers.":[114,187],"gas":[121,202],"phase":[122],"solution":[124],"implicit":[127,151,240,255],"SMD":[128],"model":[129,142],"water,":[131,211],"chloroform,":[132],"acetonitrile,":[133,212],"DMSO":[135,214],"solvents.":[136],"Additionally,":[137],"multiscale":[139],"ONIOM":[140],"QM1/QM2":[141],"simulate":[146],"explicit":[148,153,226,238,257],"solvent.":[149,282],"solvent":[154,227,249],"effects":[155],"evaluated":[157],"on":[158],"global":[160],"reactivity":[161],"indexes":[162],"conceptual-DFT":[165],"approach.":[166],"addition,":[168],"QTAIM":[170],"approach":[171],"applied":[173],"analyze":[175],"properties":[177],"IHBs":[180,234],"energetically":[184],"populated":[186,197],"obtained":[189],"results":[190,272],"indicated":[191],"that":[192],"conformer":[198],"phase,":[203],"chloroform":[205],"has":[206],"extended":[208],"conformation.":[209],"However,":[210],"hairpin":[217],"shape.":[218],"optimized":[220],"structures":[221],"are":[222],"well":[223],"preserved":[224],"interaction":[230],"energies":[231],"lower":[236],"than":[239],"solvents":[241],"non-covalent":[244],"interactions":[245],"formed":[246],"between":[247],"molecules.":[250],"Finally,":[251],"both":[252,269],"methodologies,":[253],"solvents,":[258],"validated":[260],"1H":[262],"13C":[264],"NMR":[265],"experimental":[266,276],"data.":[267],"cases,":[270],"agreed":[273],"data":[277],"reported":[278],"CDCl3":[281]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":4}],"updated_date":"2025-12-25T23:11:45.687758","created_date":"2025-10-10T00:00:00"}