DOI: 10.1002/mrc.1807. Density‐functional computation of <sup>53</sup>Cr NMR chemical shifts

Density‐functional computation of 53Cr NMR chemical shifts

10.1002/mrc.1807

Crossref journal-article

Wiley

Magnetic Resonance in Chemistry (311)

Abstract

Abstract53Cr chemical shifts of CrO42−, Cr2O72−, CrO3X−, CrO2X2(X = F, Cl), and Cr(CO)5L (L = CO, PF3, CHNH2, CMeNMe2) are computed, using geometries optimized with the gradient‐corrected BP86 density functional, at the gauge‐including atomic orbitals (GIAO)‐, BPW91‐, and B3LYP levels. For this set of compounds, substituent effects on δ(53Cr) are better described with the pure BPW91 functional than with B3LYP, in contrast to most other transition‐metal chemical shifts studied so far. For selected cases, 53Cr NMR line widths can be rationalized in terms of electric field gradients (EFGs) computed with the BPW91 functional, but in general other factors such as molecular correlation times appear to be dominating. 53Cr chemical shifts and EFGs are predicted for CrO3, Cr(C6H6)2, Cr(C6H6)CO3, and, with reduced reliability, for Cr2(µ2‐O2CH)4. Copyright © 2006 John Wiley & Sons, Ltd.

Bibliography

BÃ¼hl, M. (2006). Densityâfunctional computation of 53Cr NMR chemical shifts. Magnetic Resonance in Chemistry, 44(7), 661â668. Portico.

Authors 1

Michael Bühl (first)

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Dates

Type	When
Created	19 years, 4 months ago (April 6, 2006, 11:34 a.m.)
Deposited	1 year, 9 months ago (Nov. 15, 2023, 8:27 a.m.)
Indexed	1 year, 5 months ago (March 21, 2024, 3:52 a.m.)
Issued	19 years, 4 months ago (April 6, 2006)
Published	19 years, 4 months ago (April 6, 2006)
Published Online	19 years, 4 months ago (April 6, 2006)
Published Print	19 years, 2 months ago (July 1, 2006)

Funders 0

None

BibTeX

@article{B_hl_2006, title={Density‐functional computation of 53Cr NMR chemical shifts}, volume={44}, ISSN={1097-458X}, url={http://dx.doi.org/10.1002/mrc.1807}, DOI={10.1002/mrc.1807}, number={7}, journal={Magnetic Resonance in Chemistry}, publisher={Wiley}, author={Bühl, Michael}, year={2006}, month=apr, pages={661–668} }

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