{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,17]],"date-time":"2025-12-17T08:43:48Z","timestamp":1765961028779,"version":"3.37.3"},"reference-count":0,"publisher":"International Union of Crystallography (IUCr)","issue":"1","license":[{"start":{"date-parts":[[2018,1,9]],"date-time":"2018-01-09T00:00:00Z","timestamp":1515456000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},{"start":{"date-parts":[[2018,1,9]],"date-time":"2018-01-09T00:00:00Z","timestamp":1515456000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/journals.iucr.org\/services\/copyrightpolicy.html#TDM"}],"funder":[{"DOI":"10.13039\/501100001849","name":"Defence Research and Development Organization","doi-asserted-by":"publisher","award":["ARMREB\/MAA\/2015\/163"],"award-info":[{"award-number":["ARMREB\/MAA\/2015\/163"]}],"id":[{"id":"10.13039\/501100001849","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001409","name":"Department of Science and Technology, Ministry of Science and Technology","doi-asserted-by":"publisher","award":["EMR\/2015\/000385"],"award-info":[{"award-number":["EMR\/2015\/000385"]}],"id":[{"id":"10.13039\/501100001409","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["SFRH\/BPD\/79104\/2011"],"award-info":[{"award-number":["SFRH\/BPD\/79104\/2011"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["IF\/00582\/2015"],"award-info":[{"award-number":["IF\/00582\/2015"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["iucr.org","wiley.com","iucrj.org"],"crossmark-restriction":true},"short-container-title":["Acta Crystallogr B Struct Sci Cryst Eng Mater","Acta Crystallogr B","Acta Crystallogr B Struct Sci","Acta Cryst B","Acta Cryst B Struct Sci Cryst Eng Mater","Acta Cryst Sect B","Acta Cryst Sect B Struct Sci Cryst Eng Mater","Acta Crystallogr Sect B","Acta Crystallogr Sect B Struct Sci Cryst Eng Mater","Acta Crystallogr Sect B Struct Sci"],"published-print":{"date-parts":[[2018,2,1]]},"abstract":"<jats:p>The 1:1 complex of 8-hydroxyquinoline with squaric acid has been characterized using single-crystal X-ray diffraction, UV\u2013vis spectroscopy, density functional theory (DFT) calculations, and photoluminescence, dielectric, piezoelectric and second-harmonic generation (SHG) studies. The title compound (8-hydroxyquinolinium hydrogen squarate; HQS) contains one protonated 8-hydroxyquinoline cation (C<jats:sub>9<\/jats:sub>H<jats:sub>8<\/jats:sub>NO<jats:sup>+<\/jats:sup>) and one hydrogen squarate mono-anion (C<jats:sub>4<\/jats:sub>HO<jats:sub>4<\/jats:sub>\n                  <jats:sup>\u2212<\/jats:sup>). All the intermolecular hydrogen-bonding interactions present in the HQS crystal structure are analyzed by three-dimensional molecular Hirshfeld surface analysis and their relative contributions are determined from two-dimensional fingerprint plots. The structure of C<jats:sub>9<\/jats:sub>H<jats:sub>8<\/jats:sub>NO<jats:sup>+<\/jats:sup>\u00b7C<jats:sub>4<\/jats:sub>HO<jats:sub>4<\/jats:sub>\n                  <jats:sup>\u2212<\/jats:sup> molecular complex has been optimized at the DFT\/B3LYP\/6-31G(d,p) level. The UV\u2013vis spectroscopic data calculated by time-dependent density functional theory are compared with the experimental data. The LUMO+1, LUMO, HOMO and HOMO\u22121 energy values, their shapes and energy gaps are calculated using the B3LYP\/6-31G(d,p) level of theory. The HQS material exhibits high SHG output (2.6 times of that of potassium dihydrogen phosphate), high photoluminescence emission centred at 474\u2005nm and a piezoelectric charge coefficient of 3\u2005pC\u2005N<jats:sup>\u22121<\/jats:sup>. Henceforth, HQS can serve as an alternative potential candidate for multifunctional nonlinear optically active and piezoelectric crystals.<\/jats:p>","DOI":"10.1107\/s2052520617013038","type":"journal-article","created":{"date-parts":[[2018,1,9]],"date-time":"2018-01-09T16:20:21Z","timestamp":1515514821000},"page":"12-23","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":29,"title":["X-ray, dielectric, piezoelectric and optical analyses of a new nonlinear optical 8-hydroxyquinolinium hydrogen squarate crystal"],"prefix":"10.1107","volume":"74","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1139-989X","authenticated-orcid":true,"given":"Sahil","family":"Goel","sequence":"first","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8600-2183","authenticated-orcid":true,"given":"Harsh","family":"Yadav","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5275-1963","authenticated-orcid":true,"given":"Nidhi","family":"Sinha","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4458-105X","authenticated-orcid":true,"given":"Budhendra","family":"Singh","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6318-1425","authenticated-orcid":true,"given":"Igor","family":"Bdikin","sequence":"additional","affiliation":[]},{"given":"Binay","family":"Kumar","sequence":"additional","affiliation":[]}],"member":"329","published-online":{"date-parts":[[2018,1,9]]},"container-title":["Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials"],"original-title":[],"link":[{"URL":"http:\/\/journals.iucr.org\/b\/issues\/2018\/01\/00\/xk5042\/xk5042.pdf","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/journals.iucr.org\/b\/issues\/2018\/01\/00\/xk5042\/xk5042.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,13]],"date-time":"2025-01-13T10:21:07Z","timestamp":1736763667000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.iucr.org\/paper?S2052520617013038"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,1,9]]},"references-count":0,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2018,2]]}},"alternative-id":["S2052520617013038"],"URL":"https:\/\/doi.org\/10.1107\/s2052520617013038","relation":{},"ISSN":["2052-5206"],"issn-type":[{"type":"electronic","value":"2052-5206"}],"subject":[],"published":{"date-parts":[[2018,1,9]]},"assertion":[{"value":"Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials","order":0,"name":"journal","label":"Publication","explanation":{"URL":"http:\/\/journals.iucr.org\/b"},"group":{"name":"general","label":"General"}},{"value":"research papers","order":1,"name":"content_type","label":"Content type","explanation":{"URL":"https:\/\/journals.iucr.org\/b\/services\/notesforauthors.html"},"group":{"name":"general","label":"General"}},{"value":"Available","URL":"http:\/\/scripts.iucr.org\/cgi-bin\/citedin?xk5042","order":2,"name":"article_metrics","label":"Article metrics","group":{"name":"general","label":"General"}},{"value":"Yes","order":0,"name":"peer_reviewed","label":"Peer reviewed","group":{"name":"peer_review","label":"Peer review"}},{"value":"Single blind","order":1,"name":"review_process","label":"Review process","group":{"name":"peer_review","label":"Peer review"}},{"value":"1 June 2017","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication history"}},{"value":"12 September 2017","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication history"}},{"value":"9 January 2018","order":2,"name":"published_online","label":"Published online","group":{"name":"publication_history","label":"Publication history"}},{"value":"This article has supporting information","name":"supplementary_materials","label":"Supplementary materials","explanation":{"URL":"http:\/\/scripts.iucr.org\/cgi-bin\/sendsup?xk5042"}},{"value":"\u00a9 2018 International Union of Crystallography","order":0,"name":"copyright","label":"Copyright","explanation":{"URL":"http:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},"group":{"name":"copyright_and_licensing","label":"Copyright and licencing"}}]}}