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I’ve started so I’ll finish. Mechanism and kinetic isotope effects for protiodecarboxylation of indoles.

https://doi.org/10.59350/89tp7-69x14

Published January 2, 2016 in Henry Rzepa's Blog

Author Henry Rzepa

Another mechanistic study we started in 1972[cite]10.1039/P29770000281[/cite] is here 40+ years on subjected to quantum mechanical scrutiny.

References

Heteroaromatic hydrogen exchange reactions. Part 9. Acid catalysed decarboxylation of indole-3-carboxylic acids

https://doi.org/10.1039/p29770000281

Published January 1, 1977 in Journal of the Chemical Society, Perkin Transactions 2

Authors Brian C. Challis, Henry S. Rzepa

InChI=1/C9H7NO2.H2O.H2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;;/h1-5,10H,(H,11,12);1H2;1HNJLUMFLZYJSFBX-UHFFFAOYSA-N

C 9 H 9 N 1 O 3

https://doi.org/10.14469/ch/191728

Published December 27, 2015

Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

blog

InChI=1/C9H7NO2.2H2O.H2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;;;/h1-5,10H,(H,11,12);2*1H2;1HYVNZTAPTCVCJBR-UHFFFAOYSA-N

C 9 H 11 N 1 O 4

https://doi.org/10.14469/ch/191729

Published December 28, 2015

Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

blog

InChI=1/C9H7NO2.2H2O.H2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;;;/h1-5,10H,(H,11,12);2*1H2;1HYVNZTAPTCVCJBR-UHFFFAOYSA-N

C 9 H 11 N 1 O 4

https://doi.org/10.14469/ch/191732

Published December 28, 2015

Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

blog

InChI=1/C9H9NO2.2H2O/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;;/h1-4,7,10H,5H2,(H,11,12);2*1H2/t7-;;/m0../s1ATKVRTNNTABOLZ-KLXURFKVSA-N

C 9 H 11 N 1 O 4

https://doi.org/10.14469/ch/191733

Published December 28, 2015

Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

blog

InChI=1/C9H7NO2.H2O/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;/h1-5,10H,(H,11,12);1H2ZPLDNMKBDYPHHU-UHFFFAOYSA-N

C9H9NO3

https://doi.org/10.14469/ch/191735

Published December 29, 2015

Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

blog

InChI=1S/C9H7NO2.2H2O/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;;/h1-5,10H,(H,11,12);2*1H2NTEKNUZFNDXHIM-UHFFFAOYSA-N

C 9 H 11 N 1 O 4

https://doi.org/10.14469/ch/191737

Published December 29, 2015

Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

blog

InChI=1S/C9H7NO2.H2O/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;/h1-5,10H,(H,11,12);1H2ZPLDNMKBDYPHHU-UHFFFAOYSA-N

C 9 H 9 N 1 O 3

https://doi.org/10.14469/ch/191738

Published December 29, 2015

Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

blog

InChI=1/C9H9NO2.2H2O/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;;/h1-4,7,10H,5H2,(H,11,12);2*1H2/t7-;;/m0../s1ATKVRTNNTABOLZ-KLXURFKVSA-N

C9H11NO4

https://doi.org/10.14469/ch/191739

Published December 29, 2015

Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

blog

InChI=1S/C9H8NO2.C2H3O2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;1-2(3)4/h1-5,7,10H,(H,11,12);1H3/t7-;/m0./s1UQOLAVGHCAAUBL-FJXQXJEOSA-N

C 11 H 11 N 1 O 4

https://doi.org/10.14469/ch/191743

Published December 30, 2015

Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

blog

InChI=1S/C9H7NO2.C2H4O2.H2O/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;1-2(3)4;/h1-5,10H,(H,11,12);1H3,(H,3,4);1H2VUVUWPCGNDTDFV-UHFFFAOYSA-N

C 11 H 13 N 1 O 5

https://doi.org/10.14469/ch/191747

Published December 30, 2015

Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

blog

InChI=1S/C9H7NO2.2H2O/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;;/h1-5,7,10H;2*1H2/t7-;;/m0../s1QQEGDLNSRCXQDT-KLXURFKVSA-N

C 9 H 11 N 1 O 4

https://doi.org/10.14469/ch/191748

Published December 31, 2015

Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

blog

InChI=1S/C9H7NO2.C2H4O2.H2O/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;1-2(3)4;/h1-5,10H,(H,11,12);1H3,(H,3,4);1H2VUVUWPCGNDTDFV-UHFFFAOYSA-N

C11H13NO5

https://doi.org/10.14469/ch/191754

Published January 2, 2016

Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

blog

Mechanism and kinetic isotope effects for protiodecarboxylation of indoles.

https://doi.org/10.14469/hpc/179

Published January 1, 2016

Authors Henry Rzepa, Imperial College London, Imperial College Research Computing Service

Computed kinetic isotope effects for various solvation models for protiodecarboxylation of indoles

Crystal StructureExperimental 3D CoordinatesCrystal SystemSpace GroupCell Parameters

CCDC 939908: Experimental Crystal Structure Determination

https://doi.org/10.5517/cc10k1m7

Published January 1, 2014

Authors Abeer A. Ibrahim, Hamid Khaledi, Pouya Hassandarvish, Hapipah Mohd Ali, Hamed Karimian

Related Article: Abeer A. Ibrahim, Hamid Khaledi, Pouya Hassandarvish, Hapipah Mohd Ali, Hamed Karimian|2014|Dalton Trans.|43|3850|doi:10.1039/C3DT53032A