{"data":{"id":"10.6084/m9.figshare.3120685.v1","type":"dois","attributes":{"doi":"10.6084/m9.figshare.3120685.v1","prefix":"10.6084","suffix":"m9.figshare.3120685.v1","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Margar, Sachin N.","nameType":"Personal","givenName":"Sachin N.","familyName":"Margar","affiliation":[],"nameIdentifiers":[]},{"name":"Nagaiyan Sekar","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Nonlinear optical properties of curcumin: solvatochromism-based approach and computational study"}],"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":"Medicine"},{"subject":"Genetics"},{"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)"},{"subject":"Biotechnology"},{"subject":"59999 Environmental Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Earth and related environmental sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Earth and related environmental 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":"19999 Mathematical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Mathematics","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Mathematics","subjectScheme":"Fields of Science and Technology (FOS)"}],"contributors":[],"dates":[{"date":"2016-03-21","dateType":"Created"},{"date":"2016-05-17","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":"10.1080/00268976.2016.1161248","relatedIdentifierType":"DOI"},{"relationType":"IsIdenticalTo","relatedIdentifier":"10.6084/m9.figshare.3120685","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["194735 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":"Nonlinear optical (NLO) properties of curcumin were studied using solvatochromic method and density functional theory (DFT). DFT calculations were performed to determine the static first hyperpolarisability (β\u003csub\u003eο\u003c/sub\u003e) and its related properties (μ, α\u003csub\u003e0\u003c/sub\u003e,\u003csub\u003e \u003c/sub\u003eΔα,\u003ci\u003e β\u003c/i\u003e, \u003ci\u003e) \u003c/i\u003e for curcumin, using B3LYP functional with 6−31G (d), 6−311+G (d) and 6−311+G (d,p) basis sets at the ground-state and excited-state geometries and with CAM-B3LYP using 6−311+G (d,p) basis sets at the ground-state geometry in different solvent environments. In polar solvent environment, the values are slightly lower as compared to the non-polar solvent environments. The results obtained are correlated with the polarisability parameter α\u003csub\u003eCT\u003c/sub\u003e, first hyperpolarisability parameter β\u003csub\u003eCT\u003c/sub\u003e and the solvatochromic descriptor of γ\u003csub\u003eSD\u003c/sub\u003eobtained by the solvatochromic method. The static first hyperpolarisability (β\u003csub\u003eο\u003c/sub\u003e) and its related properties were compared with urea and dibenzoylmethane (β-diketonate) and it is observed that curcumin shows very large values for first hyperpolarisability and its components.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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