{"data":{"id":"10.6084/m9.figshare.3859761","type":"dois","attributes":{"doi":"10.6084/m9.figshare.3859761","prefix":"10.6084","suffix":"m9.figshare.3859761","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Kurnaz, Pelin","nameType":"Personal","givenName":"Pelin","familyName":"Kurnaz","affiliation":[],"nameIdentifiers":[]},{"name":"Cigdem Yuksektepe Ataol","affiliation":[],"nameIdentifiers":[]},{"name":"Humeyra Bati","affiliation":[],"nameIdentifiers":[]},{"name":"Buyukgungor, Orhan","nameType":"Personal","givenName":"Orhan","familyName":"Buyukgungor","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"XRD, FTIR, \u003csup\u003e1\u003c/sup\u003eH NMR, \u003csup\u003e13\u003c/sup\u003eC NMR and UV spectroscopic and computational studies of [3-(hydroxyimino)butan-2-ylidene]furan-2′-carbohydrazide"}],"publisher":"Taylor \u0026 Francis","container":{},"publicationYear":2016,"subjects":[{"subject":"Biophysics"},{"subject":"Space Science"},{"subject":"29999 Physical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Physical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Physical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"39999 Chemical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Chemical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Chemical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"69999 Biological Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Biological sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Biological sciences","subjectScheme":"Fields of Science and Technology (FOS)"}],"contributors":[],"dates":[{"date":"2016-09-26","dateType":"Created"},{"date":"2016-09-26","dateType":"Updated"},{"date":"2016","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1080/15421406.2016.1177904","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["112317 Bytes"],"formats":[],"version":null,"rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"[3-(hydroxyimino)butan-2-ylidene]furan-2′-carbohydrazide (1) has been synthesized and characterized by IR, 1H NMR, 13C NMR, UV/vis and X-ray diffraction. In addition to the experimental studies, the optimized structure, vibrational parameters, chemical shifts, thermodynamic properties, ionization energy, electron affinity, electronegativity, global chemical hardness and chemical softness of the molecule have been investigated by using DFT with B3LYP/6.311G(d, p) and PBEPBE/6.311G(d, p) basis sets. HOMO and LUMO energies were calculated by TD-DFT approach in two different solvents. The experimental results of the compound have been compared with theoretical results and it is found to show good agreement with calculated values.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://tandf.figshare.com/articles/dataset/XRD_FTIR_sup_1_sup_H_NMR_sup_13_sup_C_NMR_and_UV_spectroscopic_and_computational_studies_of_3-_hydroxyimino_butan-2-ylidene_furan-2_-carbohydrazide/3859761","contentUrl":null,"metadataVersion":1,"schemaVersion":"http://datacite.org/schema/kernel-4","source":"mds","isActive":true,"state":"findable","reason":null,"viewCount":0,"viewsOverTime":[],"downloadCount":0,"downloadsOverTime":[],"referenceCount":1,"citationCount":0,"citationsOverTime":[],"partCount":0,"partOfCount":0,"versionCount":0,"versionOfCount":0,"created":"2016-09-26T21:54:50.000Z","registered":"2016-09-26T21:54:51.000Z","published":"2016","updated":"2020-09-03T14:36:38.000Z"},"relationships":{"client":{"data":{"id":"figshare.ars","type":"clients"}},"provider":{"data":{"id":"otjm","type":"providers"}},"media":{"data":{"id":"10.6084/m9.figshare.3859761","type":"media"}},"references":{"data":[{"id":"10.1080/15421406.2016.1177904","type":"dois"}]},"citations":{"data":[]},"parts":{"data":[]},"partOf":{"data":[]},"versions":{"data":[]},"versionOf":{"data":[]}}}}