Vincenzo Mirco Abbinante

Replication Data for: "Design and Synthesis of Thiophene-Based C2-Symmetric Chiral Phosphoric Acids on a Decahydroquinoxaline scaffold for Stereoselective Transformations"

Margherita Gazzotti, Vincenzo Mirco Abbinante, Fabrizio Medici, Sara Ghirardi et autres

This repository contains the XYZ geometries obtained from DFT calculations of the transition states for the Friedel–Crafts alkylation of indole to N-tosyl imine, performed using a C2-thiophene-based chiral phosphoric acid, as reported in the associated publication. In addition, the structures used for …

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TS8-Z-endo-R.xyz

Margherita Gazzotti, Vincenzo Mirco Abbinante, Fabrizio Medici, Sara Ghirardi et autres

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CPA_2_anion_M062X6-311++G (2df,2p) - single point - DMSO.xyz

Margherita Gazzotti, Vincenzo Mirco Abbinante, Fabrizio Medici, Sara Ghirardi et autres

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Readme.txt

Margherita Gazzotti, Vincenzo Mirco Abbinante, Fabrizio Medici, Sara Ghirardi et autres

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TS2-E-exo-R.xyz

Margherita Gazzotti, Vincenzo Mirco Abbinante, Fabrizio Medici, Sara Ghirardi et autres

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TS1-E-exo-S.xyz

Margherita Gazzotti, Vincenzo Mirco Abbinante, Fabrizio Medici, Sara Ghirardi et autres

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CPA_2_anion_(M062X6-311++G (2df,2p) SMD (DMSO) full.xyz

Margherita Gazzotti, Vincenzo Mirco Abbinante, Fabrizio Medici, Sara Ghirardi et autres

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CPA_2_anion_M062X6-311++G (2df,2p) - single point - gas phase.xyz

Margherita Gazzotti, Vincenzo Mirco Abbinante, Fabrizio Medici, Sara Ghirardi et autres

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TS5-Z-exo-S.xyz

Margherita Gazzotti, Vincenzo Mirco Abbinante, Fabrizio Medici, Sara Ghirardi et autres

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TS3-E-endo-S.xyz

Margherita Gazzotti, Vincenzo Mirco Abbinante, Fabrizio Medici, Sara Ghirardi et autres

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Design and synthesis of thiophene-based C 2 -symmetric chiral phosphoric acids on a decahydroquinoxaline scaffold for stereoselective transformations

Margherita Gazzotti, Vincenzo Mirco Abbinante, Fabrizio Medici, Sara Ghirardi et autres

-1,2-diaminocyclohexane was reported. This catalyst was then employed in stereoselective transformations such as the enantioselective Friedel-Crafts reaction of indoles with imines to afford 3-indolyl methanamines. High yields (up to 98%) and high enantioselectivities (up to 98% ee) were obtained. DFT calculations were …

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CPA_2_M062X6-311++G (2df,2p) - single point - CH3CN.xyz

Margherita Gazzotti, Vincenzo Mirco Abbinante, Fabrizio Medici, Sara Ghirardi et autres

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