ioChem-Find: Mechanistic study of Cu Catalyzed Propargylic Substitution

Mechanistic study of Cu Catalyzed Propargylic Substitution

Collection of structures computed for the proposed mechanism for the Cu catalyzed asymmetric propargylic sulfonylation.

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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-248

This dataset derived results are published in:

Manuscript title: Comprehensive Mechanistic Scenario for the Cu-Mediated Asymmetric Propargylic Sulfonylation Forging Tertiary Carbon Stereocenters

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.3c00188

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Title	Author(s)	Program	Method(s)	Basis Set	Energy
/scan_ring_opening geom_00	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31G(D) LANL2DZ GENECP	-1918.73698599; Eh
/scan_ring_opening geom_00_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3986989; Eh
/scan_ring_opening geom_04	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31G(D) LANL2DZ GENECP	-1918.73686495; Eh
/scan_ring_opening geom_04_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3984627; Eh
/scan_ring_opening geom_08	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31G(D) LANL2DZ GENECP	-1918.73646764; Eh
/scan_ring_opening geom_08_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3980727; Eh
/scan_ring_opening geom_12	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31G(D) LANL2DZ GENECP	-1918.73490185; Eh
/scan_ring_opening geom_12_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3970133; Eh
/scan_ring_opening geom_16	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31G(D) LANL2DZ GENECP	-1918.73433763; Eh
/scan_ring_opening geom_16_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3965136; Eh
/scan_ring_opening geom_20	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31G(D) LANL2DZ GENECP	-1918.73359140; Eh
/scan_ring_opening geom_20_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3959045; Eh
/scan_ring_opening geom_24	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31G(D) LANL2DZ GENECP	-1918.73306647; Eh
/scan_ring_opening geom_24_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.395839; Eh
/scan_ring_opening geom_28	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31G(D) LANL2DZ GENECP	-1918.73202689; Eh
/scan_ring_opening geom_28_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3953711; Eh
/scan_ring_opening geom_32	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31G(D) LANL2DZ GENECP	-1918.73230047; Eh
/scan_ring_opening geom_32_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3954207; Eh
/scan_ring_opening geom_36	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31G(D) LANL2DZ GENECP	-1918.73296214; Eh
/scan_ring_opening geom_36_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3957068; Eh