{"id":"https://openalex.org/W7202117293","doi":"https://doi.org/10.6084/m9.figshare.33201441","title":"The roles of \u03c0 \u2026 lone pair, \u03c0 \u2026 sigma, \u03c0 \u2026 \u03c0, and C-Cl \u2026 Cl-C interactions in vitrified and solvent-evaporated liquid crystalline phases of itraconazole: MD simulations and ab initio studies","display_name":"The roles of \u03c0 \u2026 lone pair, \u03c0 \u2026 sigma, \u03c0 \u2026 \u03c0, and C-Cl \u2026 Cl-C interactions in vitrified and solvent-evaporated liquid crystalline phases of itraconazole: MD simulations and ab initio studies","publication_year":2026,"publication_date":"2026-08-10","ids":{"openalex":"https://openalex.org/W7202117293","doi":"https://doi.org/10.6084/m9.figshare.33201441"},"language":"en","primary_location":{"id":"doi:10.6084/m9.figshare.33201441","doi":"https://doi.org/10.6084/m9.figshare.33201441","is_oa":true,"landing_page_url":"https://doi.org/10.6084/m9.figshare.33201441","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},"volume":null,"type":"dataset","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.6084/m9.figshare.33201441","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5065228810","display_name":"Ali Aminian","orcid":"https://orcid.org/0000-0001-5756-9917","observed_orcids":["https://orcid.org/0000-0001-5756-9917","https://orcid.org/0000-0002-3313-6364"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Ali Aminian","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5065228810"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10306","display_name":"Liquid Crystal Research Advancements","score":0.739300012588501,"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/T10306","display_name":"Liquid Crystal Research Advancements","score":0.739300012588501,"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/T10474","display_name":"Material Dynamics and Properties","score":0.0877000018954277,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.05209999904036522,"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/itraconazole","display_name":"itraconazole","score":1.0},{"id":"https://openalex.org/keywords/liquid-crystals","display_name":"liquid crystals","score":0.6790000200271606},{"id":"https://openalex.org/keywords/vitrification","display_name":"vitrification","score":0.746999979019165},{"id":"https://openalex.org/keywords/solvent-evaporation","display_name":"solvent evaporation","score":0.9819999933242798},{"id":"https://openalex.org/keywords/nematic-phase","display_name":"nematic phase","score":0.7739999890327454},{"id":"https://openalex.org/keywords/pi-pi-stacking","display_name":"\u03c0-\u03c0 stacking","score":0.9779999852180481},{"id":"https://openalex.org/keywords/sigma-pi-interaction","display_name":"sigma-pi interaction","score":0.8379999995231628},{"id":"https://openalex.org/keywords/dispersion-interactions","display_name":"dispersion interactions","score":0.6460000276565552},{"id":"https://openalex.org/keywords/orientational-order-parameter","display_name":"orientational order parameter","score":0.75},{"id":"https://openalex.org/keywords/pair-distribution-function","display_name":"pair distribution function","score":0.7649999856948853},{"id":"https://openalex.org/keywords/dichloromethane","display_name":"dichloromethane","score":0.902999997138977},{"id":"https://openalex.org/keywords/halogen-bonding","display_name":"halogen bonding","score":0.5479999780654907},{"id":"https://openalex.org/keywords/solubility","display_name":"solubility","score":0.5260000228881836}],"concepts":[{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.5881999731063843},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.5551999807357788},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.5205000042915344},{"id":"https://openalex.org/C46000676","wikidata":"https://www.wikidata.org/wiki/Q804644","display_name":"Lone pair","level":3,"score":0.49900001287460327},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.47609999775886536},{"id":"https://openalex.org/C191486275","wikidata":"https://www.wikidata.org/wiki/Q210028","display_name":"Scattering","level":2,"score":0.45590001344680786},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4553000032901764},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.43549999594688416},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.42480000853538513},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.4223000109195709},{"id":"https://openalex.org/C22064058","wikidata":"https://www.wikidata.org/wiki/Q7783262","display_name":"Thermotropic crystal","level":4,"score":0.3799999952316284},{"id":"https://openalex.org/C85906118","wikidata":"https://www.wikidata.org/wiki/Q186693","display_name":"Phase diagram","level":3,"score":0.3767000138759613},{"id":"https://openalex.org/C177562468","wikidata":"https://www.wikidata.org/wiki/Q182893","display_name":"Dispersion (optics)","level":2,"score":0.37470000982284546},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.36160001158714294},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3522999882698059},{"id":"https://openalex.org/C13274807","wikidata":"https://www.wikidata.org/wiki/Q203989","display_name":"Liquid crystal","level":2,"score":0.34540000557899475},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3449000120162964},{"id":"https://openalex.org/C175634916","wikidata":"https://www.wikidata.org/wiki/Q17075777","display_name":"Potential of mean force","level":3,"score":0.34360000491142273},{"id":"https://openalex.org/C61441594","wikidata":"https://www.wikidata.org/wiki/Q132814","display_name":"Evaporation","level":2,"score":0.3431999981403351},{"id":"https://openalex.org/C207114421","wikidata":"https://www.wikidata.org/wiki/Q133900","display_name":"Diffraction","level":2,"score":0.33640000224113464},{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.32409998774528503},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.3059999942779541},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.27399998903274536},{"id":"https://openalex.org/C2780400988","wikidata":"https://www.wikidata.org/wiki/Q421748","display_name":"Dichloromethane","level":3,"score":0.267300009727478},{"id":"https://openalex.org/C113709186","wikidata":"https://www.wikidata.org/wiki/Q5986738","display_name":"Icosahedral symmetry","level":2,"score":0.2662999927997589},{"id":"https://openalex.org/C2779992002","wikidata":"https://www.wikidata.org/wiki/Q7125120","display_name":"Pair distribution function","level":2,"score":0.2662000060081482},{"id":"https://openalex.org/C2777692963","wikidata":"https://www.wikidata.org/wiki/Q9634745","display_name":"Pair potential","level":2,"score":0.26100000739097595},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.2599000036716461},{"id":"https://openalex.org/C2781161615","wikidata":"https://www.wikidata.org/wiki/Q7202080","display_name":"Plastic crystal","level":3,"score":0.2572999894618988},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.25690001249313354},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2563999891281128},{"id":"https://openalex.org/C50515024","wikidata":"https://www.wikidata.org/wiki/Q826582","display_name":"X-ray crystallography","level":3,"score":0.25360000133514404}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.6084/m9.figshare.33201441","doi":"https://doi.org/10.6084/m9.figshare.33201441","is_oa":true,"landing_page_url":"https://doi.org/10.6084/m9.figshare.33201441","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},{"id":"doi:10.6084/m9.figshare.33201441.v1","doi":"https://doi.org/10.6084/m9.figshare.33201441.v1","is_oa":true,"landing_page_url":"https://doi.org/10.6084/m9.figshare.33201441.v1","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"}],"best_oa_location":{"id":"doi:10.6084/m9.figshare.33201441","doi":"https://doi.org/10.6084/m9.figshare.33201441","is_oa":true,"landing_page_url":"https://doi.org/10.6084/m9.figshare.33201441","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4416291971","https://openalex.org/W4402829042","https://openalex.org/W2893056265","https://openalex.org/W3014073211","https://openalex.org/W2914609326","https://openalex.org/W2923311853","https://openalex.org/W2075003826","https://openalex.org/W2254864674","https://openalex.org/W1623263855","https://openalex.org/W2607987929"],"abstract_inverted_index":{"Due":[0],"to":[1,17,62,99,219,235,301],"lack":[2],"of":[3,9,25,49,73,140,189,199,209,238,269,292,322],"long-range":[4,141],"molecular":[5],"ordering,":[6],"non-crystalline":[7],"forms":[8],"active":[10],"pharmaceutical":[11],"ingredients":[12],"show":[13],"higher":[14,32,101],"solubility":[15],"compared":[16,61,218,300],"ordered":[18],"crystalline":[19],"structures,":[20],"however,":[21],"at":[22,132,223],"the":[23,46,63,100,107,114,138,149,168,171,185,195,220,236,262,275,289,302,308,314,330],"expense":[24],"physical":[26],"instability":[27],"that":[28,122,184,251,304,326],"they\u2019ve":[29],"gained":[30],"from":[31,106,113,204,259,313],"internal":[33],"energy.":[34],"In":[35],"this":[36,334],"study,":[37],"Molecular":[38],"Dynamics":[39],"(MD)":[40],"simulations":[41,229],"were":[42,86],"performed":[43],"in":[44,54,170,244,261,274,307,333],"which":[45,59,211,233],"nematic-like":[47],"phase":[48,188],"itraconazole":[50],"(ITZ)":[51],"was":[52,60,179,249,305],"obtained":[53,203],"a":[55,206,213],"solvent":[56,227],"evaporation":[57,228],"process,":[58],"vitrified":[64,221],"structures":[65],"achieved":[66],"either":[67],"experimentally":[68],"or":[69],"computationally.":[70],"Temperature":[71],"variation":[72],"orientational":[74],"order":[75],"parameter,":[76],"pair":[77,118,153],"distribution":[78,310],"functions,":[79],"mean":[80],"squared":[81],"displacement,":[82],"and":[83,88,109,134,144,156,163,281],"X-ray":[84,216],"scattering":[85,102,217],"calculated":[87],"presented.":[89],"The":[90,129,285,317],"main":[91],"diffraction":[92],"peak":[93],"around":[94],"1.3":[95],"\u00c5\u22121":[96,136],"slightly":[97],"shifts":[98],"vectors":[103],"upon":[104],"cooling":[105],"melt":[108],"gets":[110],"contribution":[111],"basically":[112],"\u03c0":[115,150,159,161,164],"\u2026":[116,151,160,165,173,255,342],"lone":[117,152],"(nitrogen)":[119],"interactions,":[120],"indicating":[121],"dispersion":[123,327],"forces":[124],"are":[125,137,145,272],"predominant":[126],"for":[127,288],"stabilisation.":[128],"peaks":[130],"nearly":[131],"0.25":[133],"0.5":[135],"characteristics":[139],"positional":[142],"ordering":[143],"mainly":[146],"determined":[147],"by":[148],"(nitrogen,":[154],"oxygen,":[155],"chlorine":[157],"atoms),":[158],"stacking,":[162],"sigma":[166],"bonds,":[167],"latter":[169],"C":[172],"H":[174],"binding":[175],"cooperativities.":[176],"Moreover,":[177],"it":[178,242,248,278],"observed,":[180],"through":[181,339],"MD":[182,315],"simulations,":[183],"bent-core":[186],"smectic":[187,192],"ITZ":[190,239,293],"exhibiting":[191],"layering,":[193],"with":[194,230,246,265],"average":[196],"opening":[197],"angle":[198],"163\u00b0,":[200],"could":[201],"be":[202],"heating":[205],"semi-crystalline":[207],"structure":[208],"ITZ,":[210],"has":[212],"quite":[214,297],"analogous":[215],"sample":[222],"348":[224],"K.":[225],"During":[226],"dichloromethane":[231],"(DCM),":[232],"led":[234],"aggregation":[237],"molecules":[240],"once":[241],"is":[243,329],"contact":[245],"DCM,":[247],"observed":[250,306],"weak":[252,340],"intermolecular":[253,267],"C-Cl":[254],"Cl-C":[256],"interactions":[257],"(understood":[258],"intensity":[260],"g(r)":[263],"plot)":[264],"an":[266],"distance":[268],"3.8":[270],"\u00c5":[271],"dominant":[273,331],"mixture.":[276],"However,":[277],"lacks":[279],"halogen":[280],"hydrogen":[282],"bonding":[283],"interactions.":[284,344],"MP2/6-31G++(d,p)":[286],"calculations":[287,324],"(1:1)":[290],"dimer":[291],"+":[294],"DCM":[295],"predict":[296],"similar":[298],"orientation":[299],"one":[303],"combined":[309],"function":[311],"extracted":[312],"simulations.":[316],"interaction":[318],"energy":[319,328],"decomposition":[320],"analysis":[321],"MP2":[323],"revealed":[325],"term":[332],"binaryMD":[335],"system":[336],"acting":[337],"chiefly":[338],"Cl":[341,343]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-08-11T00:00:00"}
