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

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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)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegK-I-C6-0THF-I5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2512.42461424; Eh
thumbnail.jpegNa-Br-C5-3THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-3306.48564208; Eh
thumbnail.jpegK-Br-C5-1THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2707.42492804; Eh
thumbnail.jpegK-Br-C4-0THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2435.64373729; Eh
thumbnail.jpegNa-Br-C5-3THF-TS2Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311++g**-3306.43373549; Eh
thumbnail.jpegK-I-C6-2THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2977.53563685; Eh
thumbnail.jpegBr-C4-TS1Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2174.29200017; Eh
thumbnail.jpegK-I-C6-1THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2745.07190899; Eh
thumbnail.jpegI-R5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-246.637141303; Eh
thumbnail.jpegK-Br-C5-1THF-TS2Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2707.36556973; Eh
thumbnail.jpegK-I-C5-3THF-I5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-3170.54373183; Eh
thumbnail.jpegI-C6-TS1Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311++g**-2251.12956385; Eh
thumbnail.jpegBr-spiroC5-I4Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2444.90874648; Eh
thumbnail.jpegK-Br-C5-0THF-I5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2474.91759832; Eh
thumbnail.jpegK-Br-C5-3THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-3172.35706761; Eh
thumbnail.jpegK-Br-spiroC5-3THF-TS2Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-3403.55254270; Eh
thumbnail.jpegI-R6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-285.950682802; Eh
thumbnail.jpegI-C5-TS1Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311++g**-2211.81633783; Eh
thumbnail.jpegK-Br-C4-3THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311++g**-3133.11537137; Eh
thumbnail.jpegspiroC5-TS3Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2664.75021478; Eh
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