Experimental and Computational Evidence for a Boron-Assisted, σ-Bond Metathesis Pathway for Alkane Borylation-Reference-Cited by-同舟云学术

Experimental and Computational Evidence for a Boron-Assisted, σ-Bond Metathesis Pathway for Alkane Borylation

Published:2003-01-01 Issue:4 Volume:125 Page:858-859
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Webster Charles Edwin¹,Fan Yubo¹,Hall Michael B.¹,Kunz Doris¹,Hartwig John F.¹

Affiliation:

1. Department of Chemistry, Texas A&M University, College Station, Texas 77843-3255, and Department of Chemistry, 225 Prospect Street, P.O. Box 208107, Yale University, New Haven, Connecticut 06520-8107

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/ja028394c

Reference17 articles.

1. Selective Functionalization of Alkanes by Transition-Metal Boryl Complexes

2. Gaussian 9810implementation of B3LYP11, 12density functional theory;13energies: pruned fine grids; gradients and Hessians: pruned course grids (unpruned for iron and tungsten); geometry optimization SCF convergence: 10-8; geometries: fully optimized and analytical frequencies; basis sets: iron (341/341/41) and tungsten (341/341/21): Couty and Hall modification14of Hay and Wadt LANL2DZ15with effective core potentials; metal-bound carbons, borons, and hydrogens and all oxygens: Dunning's cc-pVDZ16(redundant functions removed and linearly transformed);17all other carbon and hydrogen: D95.18

3. An experimental and theoretical evaluation of the mechanism of hydrocyanic acid formation in the reaction between atomic carbon and ammonia

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