{"data":{"id":"10.6084/m9.figshare.3481811","type":"dois","attributes":{"doi":"10.6084/m9.figshare.3481811","prefix":"10.6084","suffix":"m9.figshare.3481811","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Oroujzadeh, Nasrin","nameType":"Personal","givenName":"Nasrin","familyName":"Oroujzadeh","affiliation":[],"nameIdentifiers":[]},{"name":"Khodayar Gholivand","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Conformational and structural study of \u003ci\u003eN\u003c/i\u003e-nicotinyl \u003ci\u003eN′, N\u003c/i\u003e″-bis(diisobutyl amine)phosphoric triamide"}],"publisher":"Taylor \u0026 Francis","container":{},"publicationYear":2016,"subjects":[{"subject":"Biophysics"},{"subject":"Biochemistry"},{"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)"},{"subject":"Computational Biology"}],"contributors":[],"dates":[{"date":"2016-07-11","dateType":"Created"},{"date":"2016-08-18","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":"10.1080/10426507.2016.1167690","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["62515 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":"Single crystals of C5H4NC(O)NHP(O)[N(i-C4H9)2]2 were prepared and investigated by X-ray crystallography. Interestingly, four symmetrically independent conformers were detected in the structure of this compound by X-ray crystallography. The greatest difference in these conformers was different torsion angles. In all conformers, the phosphoryl and carbonyl groups showed anti-configurations, and the two terminal CH3 groups of each alkyl chain in amine parts have different spatial orientations due to their connection to a prochiral carbon atom. The diastereotopic protons of every CH2 moiety in amine groups also have different spatial orientations. Every conformer forms a centrosymmetric dimer with its own symmetrically generated analog via a hydrogen bond. The first conformer connects to others (A, B, and C) via electrostatic interactions and forms a tetramer. All hydrogen bonds and electrostatic interactions result in the formation of a three-dimensional polymeric network in the crystalline lattice of compound. To find the most stable conformer, density functional theory (DFT) calculations were performed. The computationally optimized geometric parameters are in good agreement with the experimental results. According to DFT calculations, B is the most stable conformer with energy of −987714.07 kcal/mol. In all conformers the electron density of HOMO is localized on P=O and C=O oxygen atoms and some parts of amine groups, while LUMO is localized on the nicotinamide part of the molecule.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://tandf.figshare.com/articles/datas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