{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,30]],"date-time":"2026-04-30T00:56:08Z","timestamp":1777510568918,"version":"3.51.4"},"reference-count":37,"publisher":"Springer Science and Business Media LLC","issue":"11","license":[{"start":{"date-parts":[[2021,10,31]],"date-time":"2021-10-31T00:00:00Z","timestamp":1635638400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2021,10,31]],"date-time":"2021-10-31T00:00:00Z","timestamp":1635638400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2021,11]]},"DOI":"10.1007\/s00894-021-04949-0","type":"journal-article","created":{"date-parts":[[2021,10,31]],"date-time":"2021-10-31T21:08:15Z","timestamp":1635714495000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Zirconium (IV)-3-hydroxy-2-tolyl-4H-chromen-4-one complex\u2014the analytical and DFT studies"],"prefix":"10.1007","volume":"27","author":[{"given":"Chetna","family":"Dhonchak","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3588-5852","authenticated-orcid":false,"given":"Nivedita","family":"Agnihotri","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Akshay","family":"Kumar","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2021,10,31]]},"reference":[{"key":"4949_CR1","doi-asserted-by":"publisher","first-page":"575","DOI":"10.1007\/s12039-013-0420-z","volume":"125","author":"M Gharpure","year":"2013","unstructured":"Gharpure M, Choudhary R, Ingle V, Juneja H (2013) Synthesis of new series of 3-hydroxy\/acetoxy-2-phenyl-4H-chromen-4-ones and their biological importance. J Chem Sci 125:575\u2013582. https:\/\/doi.org\/10.1007\/s12039-013-0420-z","journal-title":"J Chem Sci"},{"issue":"1","key":"4949_CR2","first-page":"68","volume":"79","author":"N Agnihotri","year":"2002","unstructured":"Agnihotri N, Mehta JR (2002) A highly selective and sensitive spectrophotometric determination of vanadium(III) using 3-hydroxy-2-(2-thienyl)-4H-chromen-5-one. J Ind Chem Soc 79(1):68\u201370","journal-title":"J Ind Chem Soc"},{"issue":"1","key":"4949_CR3","first-page":"158","volume":"8","author":"R Agnihotri","year":"2017","unstructured":"Agnihotri R, Kumar V, Kamal R, Agnihotri N (2017) Synthesis and applications of 3-hydroxy-2-[3-(4-methoxyphenyl)-1-phenyl-4-pyrazolyl]-4-oxo-4H-1-benzopyran for extractive spectrophotometric determination of vanadium (V). Der ChimicaSinica 8(1):158\u2013165","journal-title":"Der ChimicaSinica"},{"issue":"1","key":"4949_CR4","doi-asserted-by":"publisher","first-page":"84","DOI":"10.1134\/S1061934819010027","volume":"74","author":"R Agnihotri","year":"2019","unstructured":"Agnihotri R, Singh A, Agnihotri N (2019) Extraction and spectrophotometric determination of molybdenum(VI) using 3-hydroxy-2-[3-(4-methoxyphenyl)-1-phenyl-4-pyrazolyl]-4-oxo-4H-1-benzopyran as a chelating agent. J Anal Chem 74(1):84\u201386. https:\/\/doi.org\/10.1134\/S1061934819010027","journal-title":"J Anal Chem"},{"key":"4949_CR5","doi-asserted-by":"publisher","first-page":"39","DOI":"10.2174\/1874065001206010039","volume":"6","author":"N Agnihotri","year":"2012","unstructured":"Agnihotri N, Agnihotri R (2012) Extractive spectrophotometric determination of niobium (V) using 3- hydroxy-2-(4\u2019-methoxyphenyl)-4-oxo-4H-l-benzopyran as a complexing agent. Open Anal Chem J (Bentham) 6:39\u201344. https:\/\/doi.org\/10.2174\/1874065001206010039","journal-title":"Open Anal Chem J (Bentham)"},{"key":"4949_CR6","doi-asserted-by":"publisher","first-page":"686","DOI":"10.1002\/vjch.201900069","volume":"6","author":"N Kaur","year":"2019","unstructured":"Kaur N, Agnihotri N, Agnihotri R (2019) 3-Hydroxy-2-[2\u2019-(5\u2019-methylthienyl)]-4-oxo-4H-1-benzopyran for the spectrophotometric determination of tungsten(VI) and palladium(II). Vietnam J Chem 6:686\u2013695. https:\/\/doi.org\/10.1002\/vjch.201900069","journal-title":"Vietnam J Chem"},{"key":"4949_CR7","first-page":"1204","volume":"4","author":"S Nain","year":"2013","unstructured":"Nain S, Agnihotri N, Kakkar LR (2013) Extractive spectrophotometric determination of palladium with 3-hydroxy-2-(2\u2019-thienyl)-4H-chromen-4-one in alkaline medium. Int J Sci Engg Res 4:1204","journal-title":"Int J Sci Engg Res"},{"key":"4949_CR8","first-page":"1874","volume":"41A","author":"A Garg","year":"2002","unstructured":"Garg A, Kakkar LR (2002) Spectrophotometric determination of thorium (IV) using 3-hydroxy- 2-(2\u2019- thienyl)-4H-chromen-4-one. Ind J Chem 41A:1874\u20131876","journal-title":"Ind J Chem"},{"issue":"1","key":"4949_CR9","first-page":"87","volume":"8","author":"A Garg","year":"2004","unstructured":"Garg A, Kakkar LR (2004) 3-Hydroxy-2-(2\u2019-thienyl)-4H-chromen-4-one as an analytical reagent for the trace determination of cerium. J Anal Chem 8(1):87\u201389","journal-title":"J Anal Chem"},{"issue":"1","key":"4949_CR10","doi-asserted-by":"publisher","first-page":"25","DOI":"10.1166\/sl.2017.3761","volume":"15","author":"R Kataria","year":"2017","unstructured":"Kataria R, Patra R, Sharma HK, Singh G, Kumar G, Sharma SK (2017) Spectrophotometric determination of Tin (II) with 6-Chloro-2-(2\u2019-furyl)-3-Hydroxy-7-Methyl-4-Oxo-4H-1-Benzopyran and its solution state structure study by DFT. Sens Lett 15(1):25\u201331. https:\/\/doi.org\/10.1166\/sl.2017.3761","journal-title":"Sens Lett"},{"key":"4949_CR11","first-page":"846","volume":"83","author":"N Agnihotri","year":"2006","unstructured":"Agnihotri N, Mehta JR (2006) A highly sensitive extractive spectrophotometric determination of zirconium (IV) using 2-(2\u2019-furyl)-3-hydroxy-4-oxo-4H-1-benzopyran. J Ind Chem Soc 83:846\u2013848","journal-title":"J Ind Chem Soc"},{"key":"4949_CR12","doi-asserted-by":"publisher","first-page":"820","DOI":"10.1134\/S1061934810080101","volume":"65","author":"A Jain","year":"2010","unstructured":"Jain A, Prakash O, Kakkar LR (2010) Spectrophotometric determination of zirconium with 5,7-dibromo-8-hydroxyquinoline in presence of thiocyanate. J Anal Chem 65:820\u2013824. https:\/\/doi.org\/10.1134\/S1061934810080101","journal-title":"J Anal Chem"},{"key":"4949_CR13","first-page":"81","volume":"2","author":"G Sumathi","year":"2013","unstructured":"Sumathi G, Sreenivasulu Reddy RT (2013) Direct and derivative spectrophotometric determination of zirconium(IV) with 2-hydroxynaphthaldehyde-p-hydroxybenzoichydrazone. J Appl Chem 2:81\u201385","journal-title":"J Appl Chem"},{"key":"4949_CR14","doi-asserted-by":"publisher","first-page":"600","DOI":"10.24214\/jcbps.A.7.3.6004","volume":"7","author":"M Chawaria","year":"2017","unstructured":"Chawaria M, Kumar A (2017) Extractive spectrophotometric determination of zirconium with 6-chloro-3-hydroxy-2-phenyl-4H-chromen-4-one as an analytical reagent. J Chem Bio Phy Sci 7:600\u2013604. https:\/\/doi.org\/10.24214\/jcbps.A.7.3.6004","journal-title":"J Chem Bio Phy Sci"},{"key":"4949_CR15","doi-asserted-by":"publisher","first-page":"230","DOI":"10.24214\/ijghc\/gc\/7\/2\/23036","volume":"7","author":"M Chawaria","year":"2018","unstructured":"Chawaria M, Sharma HK (2018) A non-extractive spectrophotometric determination of zirconium with 6-Chloro-3-hydroxy-2-(2\u2019-hydroxyphenyl)-4-oxo-4 H -1-benzopyran using propan-1-ol-H2O mixture as solvent. Internat J Green Herbal Chem 7:230\u2013236. https:\/\/doi.org\/10.24214\/ijghc\/gc\/7\/2\/23036","journal-title":"Internat J Green Herbal Chem"},{"key":"4949_CR16","doi-asserted-by":"publisher","first-page":"012058","DOI":"10.1088\/1742-6596\/1234\/1\/012058","volume":"1234","author":"HN Najeeb","year":"2019","unstructured":"Najeeb HN, Alshareefi MA, Abbood HI (2019) Structural and dft\/td-dft investigation of new rhenium metal complexes. J Phys Conf Ser 1234:012058. https:\/\/doi.org\/10.1088\/1742-6596\/1234\/1\/012058","journal-title":"J Phys Conf Ser"},{"key":"4949_CR17","doi-asserted-by":"publisher","first-page":"279","DOI":"10.1016\/j.molstruc.2017.08.085","volume":"1150","author":"CE Anthony","year":"2017","unstructured":"Anthony CE, Aderoju AO, Lukman OO, Damian CO, Olujide OO, Eno EE (2017) Synthesis, characterization, DFT calculations and molecular docking studies of metal (II) complexes. J Molec Struc 1150:279\u2013292. https:\/\/doi.org\/10.1016\/j.molstruc.2017.08.085","journal-title":"J Molec Struc"},{"issue":"9","key":"4949_CR18","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/aoc.5065","volume":"33","author":"MZ Ehab","year":"2019","unstructured":"Ehab MZ, El-S FA, Mohamed GG (2019) Structural, spectroscopic, molecular docking, thermal and DFT studies on metal complexes of bidentate orthoquinone ligand. App Organomet Chem 33(9):1\u201313. https:\/\/doi.org\/10.1002\/aoc.5065","journal-title":"App Organomet Chem"},{"issue":"6","key":"4949_CR19","doi-asserted-by":"publisher","first-page":"77375","DOI":"10.1039\/C6RA16168E","volume":"81","author":"Q Shi-Chao","year":"2016","unstructured":"Shi-Chao Q, Jun-ichiro H, Zhang Lu (2016) Application of density functional theory in the calculations involving metal complexes. Royal Soc Chem 81(6):77375\u201377395. https:\/\/doi.org\/10.1039\/C6RA16168E","journal-title":"Royal Soc Chem"},{"key":"4949_CR20","doi-asserted-by":"publisher","first-page":"329","DOI":"10.1016\/j.ica.2017.04.007","volume":"462","author":"M Jafari","year":"2017","unstructured":"Jafari M, Salehi M, Maciej K, Arab A, Ali K (2017) DFT studies and antioxidant activity of schiff base metal complexes of 2-aminopyridine crystal structures of cobalt(II) and zinc(II) complexes. Inorg Chim Acta 462:329\u2013335. https:\/\/doi.org\/10.1016\/j.ica.2017.04.007","journal-title":"Inorg Chim Acta"},{"key":"4949_CR21","doi-asserted-by":"publisher","first-page":"333","DOI":"10.1007\/978-981-15-7130-5_25","volume":"140","author":"C Dhonchak","year":"2020","unstructured":"Dhonchak C, Kaur N, Agnihotri R, Berar U, Agnihotri N (2020) Trace determination of zirconium (IV) as its 3-hydroxy-2-[2\u2019-(5\u2019-methylthienyl)]-4H-chromen-4-one complex and structural elucidation by quantization technique. LNNS 140:333\u2013344. https:\/\/doi.org\/10.1007\/978-981-15-7130-5_25","journal-title":"LNNS"},{"key":"4949_CR22","first-page":"1","volume":"42B","author":"J Algar","year":"1934","unstructured":"Algar J, Flynn JP (1934) A new method for the synthesis of flavones. Proc Royal Irish Acad 42B:1\u20138","journal-title":"Proc Royal Irish Acad"},{"key":"4949_CR23","first-page":"1256","volume":"55","author":"T Oyamada","year":"1934","unstructured":"Oyamada T (1934) A new general method for the synthesis of flavonol derivatives. J Chem Soc Jpn 55:1256\u20131261","journal-title":"J Chem Soc Jpn"},{"key":"4949_CR24","doi-asserted-by":"publisher","unstructured":"Padgett WC, Lynch WE, Sheriff K, Dean R, Zingales S (2018) 3-Hydroxy-2-(4-methylphenyl)-4H-chromen-4-one. IUCr Data. https:\/\/doi.org\/10.1107\/S2414314618011380","DOI":"10.1107\/S2414314618011380"},{"key":"4949_CR25","doi-asserted-by":"publisher","first-page":"8459","DOI":"10.1039\/C7NJ00896A","volume":"41","author":"A Kumar","year":"2017","unstructured":"Kumar A, Trivedi M, Bhaskaran SRK, Singh G (2017) Synthetic, spectral and structural studies of a Schiff base and its anticorrosive activity on mildsteel in H2SO4. New J Chem 41:8459\u20138468. https:\/\/doi.org\/10.1039\/C7NJ00896A","journal-title":"New J Chem"},{"key":"4949_CR26","doi-asserted-by":"publisher","first-page":"397","DOI":"10.1016\/S0009-2614(01)00616-9","volume":"342","author":"J Muscat","year":"2001","unstructured":"Muscat J, Wander A, Harrison NM (2001) On the prediction of band gaps from hybrid functional theory. Chem Phys Lett 342:397\u2013401. https:\/\/doi.org\/10.1016\/S0009-2614(01)00616-9","journal-title":"Chem Phys Lett"},{"key":"4949_CR27","doi-asserted-by":"publisher","first-page":"524","DOI":"10.1021\/jp003196y","volume":"105","author":"JC Rienstra-Kiracofe","year":"2001","unstructured":"Rienstra-Kiracofe JC, Barden CJ, Brown ST, Schaefer HF (2001) Electron affinities of polycyclic aromatic hydrocarbons. J Phys Chem 105:524\u2013528. https:\/\/doi.org\/10.1021\/jp003196y","journal-title":"J Phys Chem"},{"key":"4949_CR28","doi-asserted-by":"publisher","first-page":"311","DOI":"10.3998\/ark.5550190.0010.730","volume":"7","author":"A Vektariene","year":"2009","unstructured":"Vektariene A, Vektaris G, Svoboda J (2009) A theoretical approach to the nucleophilic behavior of benzofusedthieno [3,2-b] furans using DFT and HF based reactivity descriptors. ARKIVOC 7:311\u2013329. https:\/\/doi.org\/10.3998\/ark.5550190.0010.730","journal-title":"ARKIVOC"},{"key":"4949_CR29","doi-asserted-by":"publisher","first-page":"273","DOI":"10.1007\/s10876-013-0550-y","volume":"24","author":"A Arab","year":"2013","unstructured":"Arab A, Gobal F, Nahali N, Nahali M (2013) Electronic and structural properties of neutral, anionic, and cationic Rh x Cu 4\u2013x (x= 0\u20134) small clusters: a DFT study. J Clust Sci 24:273\u2013287. https:\/\/doi.org\/10.1007\/s10876-013-0550-y","journal-title":"J Clust Sci"},{"key":"4949_CR30","doi-asserted-by":"publisher","first-page":"52","DOI":"10.1007\/s40097-015-0185-7","volume":"1068","author":"A Arab","year":"2015","unstructured":"Arab A, Habibzadeh M (2015) Theoretical study of geometry, stability and properties of Al and Al Si nanoclusters. Comput Theor Chem 1068:52. https:\/\/doi.org\/10.1007\/s40097-015-0185-7","journal-title":"Comput Theor Chem"},{"key":"4949_CR31","doi-asserted-by":"publisher","first-page":"332","DOI":"10.1007\/BF01753937","volume":"115","author":"A Ringbom","year":"1938","unstructured":"Ringbom A (1938) On the accuracy of colorimetric analytical methods. I Z Anal Chem 115:332\u2013343","journal-title":"I Z Anal Chem"},{"key":"4949_CR32","doi-asserted-by":"publisher","first-page":"540","DOI":"10.4097\/kjae.2015.68.6.540","volume":"68","author":"TK Kim","year":"2015","unstructured":"Kim TK (2015) T test as a parametricstatistics. Korean J Anesthesiol 68:540\u2013546. https:\/\/doi.org\/10.4097\/kjae.2015.68.6.540","journal-title":"Korean J Anesthesiol"},{"key":"4949_CR33","first-page":"113","volume":"9","author":"P Job","year":"1928","unstructured":"Job P (1928) Formation and stability of inorganic complexes in solution. Ann Chim 9:113","journal-title":"Ann Chim"},{"key":"4949_CR34","doi-asserted-by":"publisher","first-page":"437","DOI":"10.1021\/ja01847a025","volume":"63","author":"WC Vosburgh","year":"1941","unstructured":"Vosburgh WC, Cooper GC (1941) The identification of complex ion in solution by spectrophotometric measurements. J Am Chem Soc 63:437","journal-title":"J Am Chem Soc"},{"key":"4949_CR35","doi-asserted-by":"publisher","first-page":"111","DOI":"10.1021\/i560126a015","volume":"16","author":"JH Yoe","year":"1944","unstructured":"Yoe JH, Jones AL (1944) Colorimetric determination of iron with disodium-1,2-dihydroxybenzene-3,5-disulfonate. Ind Eng Chem (Anal Ed) 16:111","journal-title":"Ind Eng Chem (Anal Ed)"},{"key":"4949_CR36","doi-asserted-by":"publisher","first-page":"435","DOI":"10.1016\/S0003-2670(01)84546-3","volume":"94","author":"HP Tarasiewicz","year":"1977","unstructured":"Tarasiewicz HP, Grudiniewska A, Tarasiewicz M (1977) An examination of chlorpromazine hydrochloride as indicator and spectrophotometric reagent for the determination of molybdenum(V). Anal Chim Acta 94:435\u2013442","journal-title":"Anal Chim Acta"},{"key":"4949_CR37","doi-asserted-by":"publisher","unstructured":"Xiao-Hong L, Xiang-Ru, Z, Xian-Zhou L (2011) Molecular structure and vibrational spectra of three substituted 4-thioflavones by density functional theory and ab initio HartreeeFock calculations, Spectrochim : Mol Biomol Spectro 78A:528-536. https:\/\/doi.org\/10.1016\/j.saa.2010","DOI":"10.1016\/j.saa.2010"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-021-04949-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-021-04949-0\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-021-04949-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,11,9]],"date-time":"2021-11-09T10:22:01Z","timestamp":1636453321000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-021-04949-0"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,10,31]]},"references-count":37,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2021,11]]}},"alternative-id":["4949"],"URL":"https:\/\/doi.org\/10.1007\/s00894-021-04949-0","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,10,31]]},"assertion":[{"value":"14 June 2021","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"13 October 2021","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"31 October 2021","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"NA.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Ethics approval and consent to participate"}},{"value":"NA.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Consent for publication"}},{"value":"The authors declare no competing interests.","order":4,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"336"}}