Prediction of an Inverse Heavy-Atom Effect in H−C−CH2Br: Bromine Substituent as a π Acceptor-Reference-Cited by-同舟云学术

Prediction of an Inverse Heavy-Atom Effect in H−C−CH2Br: Bromine Substituent as a π Acceptor

Published:2002-04-30 Issue:20 Volume:124 Page:5606-5607
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Havlas Zdenek¹,Michl Josef¹

Affiliation:

1. Institute of Organic Chemistry and Biochemistry and Center for Complex Molecular Systems and Biomolecules, Academy of Sciences of the Czech Republic, 16610 Prague 6, Czech Republic, and Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0215

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/ja012087%2B

Reference10 articles.

1. At dihedral angles ω = 0, 90, and 180°, 6-311G(2d,p) results were also obtained and were very similar. Geometries were optimized for the triplet state using B3LYP/[aug-cc-pVTZ on C,H and 6-311+G(2df) on Br]. The SOSS program7used employs the full Breit−Pauli Hamiltonian with 1- and 2-electron parts. The molecular axesx,y, andzare the principal axes of the spin−spin magnetic dipole coupling tensor.

2. Triplet‐Singlet Transitions in Organic Molecules. Lifetime Measurements of the Triplet State

3. Molecular photochemistry. LI. Spectroscopic study of some dibromonaphthonorbornenes. Possible case of inverse external heavy atom-induced spin-orbital coupling

4. Gyromagnetic Factors and Spin—Orbit Coupling in Ligand Field Theory

5. On the Relation between Bonding and the Spin−Orbit Interaction in BNe: the C2Δ and 14Π States

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