Copper catalyzed borylative ring closing C-C coupling toward spiro- and dispiroheterocycles

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-67

This dataset derived results are published in:

Manuscript title: Copper catalyzed borylative ring closing C-C coupling toward spiro- and dispiroheterocycles

Journal: ACS Catal.

DOI: 10.1021/acscatal.8b00257

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpegK-I-C6-2THF-TS2Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01-6-311++g**-2977.35673198; Eh
thumbnail.jpegK-Br-spiroC5-1THF-I5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01-6-311++g**-2938.64971195; Eh
thumbnail.jpegI-C5-I4Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD6-311++g**-2211.86784395; Eh
thumbnail.jpegNa-Br-C5-1THF-I5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01-6-311++g**-2841.54625711; Eh
thumbnail.jpegspiroC5-I7Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD6-311++g**-2664.75164356; Eh
thumbnail.jpegK-I-C5-3THF-TS2Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01-6-311++g**-3170.52332914; Eh
thumbnail.jpegC5-TS3Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD6-311++g**-2433.48837325; Eh
thumbnail.jpegBr-C5-I4Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD6-311++g**-2213.65649917; Eh
thumbnail.jpegK-Br-C6-1THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD6-311++g**-2746.84650957; Eh
thumbnail.jpegK-I-C5-1THF-I5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD6-311++g**-2705.60027043; Eh
thumbnail.jpegspiro-P5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD--720.538565695; Eh
thumbnail.jpegK-I-C5-0THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD6-311++g**-2473.18111022; Eh
thumbnail.jpegK-Br-C6-2THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD6-311++g**-2979.31044044; Eh
thumbnail.jpegK-Br-spiroC5-1THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD6-311++g**-2938.68638958; Eh
thumbnail.jpegBr-R6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD6-311++g**-287.739059222; Eh
thumbnail.jpegK-I-C5-2THF-I5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD6-311++g**-2938.07257439; Eh
thumbnail.jpegBr-C5-TS1Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01-6-311++g**-2213.60477141; Eh
thumbnail.jpegNa-Br-C5-1THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD6-311++g**-2841.56412730; Eh
thumbnail.jpegK-Br-spiroC5-2THF-I5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD6-311++g**-3171.12010537; Eh
thumbnail.jpegNa-Br-C5-2THF-TS2Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01RwB97XD6-311++g**-3073.96454498; Eh
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