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Estimation of optical rotation of gamma-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach
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2017 (Engelska)Ingår i: Chirality, ISSN 0899-0042, E-ISSN 1520-636X, Vol. 29, nr 10, s. 634-647Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Computing the optical rotation of organic molecules can be a real challenge, and various theoretical approaches have been developed in this regard. A benchmark study of optical rotation of various classes of compounds was carried out by Density Functional Theory (DFT) methods. The aim of the present research study was to find out the best-suited functional and basis set to estimate the optical rotations of selected compounds with respect to experimental literature values. Six DFT functional LSDA, BVP86, CAM-B3LYP, B3PW91, and PBE were applied on 22 different compounds. Furthermore, six different basis sets, i.e., 3-21G, 6-31G, aug-cc-pVDZ, aug-cc-pVTZ, DGDZVP, and DGDZVP2 were also applied with the best-suited functional B3LYP. After rigorous effort, it can be safely said that the best combination of functional and basis set is B3LYP/aug-cc-pVTZ for the estimation of optical rotation for selected compounds.

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Wiley Periodicals , 2017. Vol. 29, nr 10, s. 634-647
Nyckelord [en]
B3LYP, benchmarking, DFT, geometry optimization, optical rotation
Nationell ämneskategori
Organisk kemi Atom- och molekylfysik och optik
Identifikatorer
URN: urn:nbn:se:umu:diva-140640DOI: 10.1002/chir.22737ISI: 000411690300008PubMedID: 28810058OAI: oai:DiVA.org:umu-140640DiVA, id: diva2:1150221
Tillgänglig från: 2017-10-18 Skapad: 2017-10-18 Senast uppdaterad: 2018-06-09Bibliografiskt granskad

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Eliasson, Bertil

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