The DFT study on racemisation of atropisomeric biaryls
The process of racemisation of atropisomeric biaryls was modelled by means of DFT calculations at an advanced B3LYP/6-31G* theoretical level. Thus, the detailed protocol of determination of the racemisation rate presented herein provides a practical prediction tool for elucidation of the configurati...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Growing Science
2015-09-01
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| Series: | Current Chemistry Letters |
| Subjects: | |
| Online Access: | http://www.growingscience.com/ccl/Vol4/ccl_2015_15.pdf |
| _version_ | 1811318704568270848 |
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| author | Katarzyna Kapłon Oleg M. Demchuk K. M. Pietrusiewicz |
| author_facet | Katarzyna Kapłon Oleg M. Demchuk K. M. Pietrusiewicz |
| author_sort | Katarzyna Kapłon |
| collection | DOAJ |
| description | The process of racemisation of atropisomeric biaryls was modelled by means of DFT calculations at an advanced B3LYP/6-31G* theoretical level. Thus, the detailed protocol of determination of the racemisation rate presented herein provides a practical prediction tool for elucidation of the configurational stability of atropisomers. |
| first_indexed | 2024-04-13T12:29:17Z |
| format | Article |
| id | doaj.art-d3938db6725340feb60940df1312eb8e |
| institution | Directory Open Access Journal |
| issn | 1927-7296 1927-730X |
| language | English |
| last_indexed | 2024-04-13T12:29:17Z |
| publishDate | 2015-09-01 |
| publisher | Growing Science |
| record_format | Article |
| series | Current Chemistry Letters |
| spelling | doaj.art-d3938db6725340feb60940df1312eb8e2022-12-22T02:46:54ZengGrowing ScienceCurrent Chemistry Letters1927-72961927-730X2015-09-014414515210.5267/j.ccl.2015.6.003The DFT study on racemisation of atropisomeric biarylsKatarzyna KapłonOleg M. DemchukK. M. PietrusiewiczThe process of racemisation of atropisomeric biaryls was modelled by means of DFT calculations at an advanced B3LYP/6-31G* theoretical level. Thus, the detailed protocol of determination of the racemisation rate presented herein provides a practical prediction tool for elucidation of the configurational stability of atropisomers.http://www.growingscience.com/ccl/Vol4/ccl_2015_15.pdfBiarylsActivation energyRacemisation half-timeAtropisomeric compoundRotation barrierRacemisation pathDFT |
| spellingShingle | Katarzyna Kapłon Oleg M. Demchuk K. M. Pietrusiewicz The DFT study on racemisation of atropisomeric biaryls Current Chemistry Letters Biaryls Activation energy Racemisation half-time Atropisomeric compound Rotation barrier Racemisation path DFT |
| title | The DFT study on racemisation of atropisomeric biaryls |
| title_full | The DFT study on racemisation of atropisomeric biaryls |
| title_fullStr | The DFT study on racemisation of atropisomeric biaryls |
| title_full_unstemmed | The DFT study on racemisation of atropisomeric biaryls |
| title_short | The DFT study on racemisation of atropisomeric biaryls |
| title_sort | dft study on racemisation of atropisomeric biaryls |
| topic | Biaryls Activation energy Racemisation half-time Atropisomeric compound Rotation barrier Racemisation path DFT |
| url | http://www.growingscience.com/ccl/Vol4/ccl_2015_15.pdf |
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