DOI: 10.1002/mrc.1405. Density functional computation of <sup>49</sup>Ti NMR chemical shifts

Density functional computation of 49Ti NMR chemical shifts

10.1002/mrc.1405

Crossref journal-article

Wiley

Magnetic Resonance in Chemistry (311)

Abstract

Abstract49Ti chemical shifts of TiX4 (X = Cl, Br, F), TiClnMe(4−n) (n = 0–3), Ti(C5H5)2X2 (X = F, Cl, Br) and Ti(CO)62− were computed, using geometries optimized with the gradient‐corrected BP86 density functional, at the GIAO (gauge‐including atomic orbitals)–Hartree–Fock, BPW91, and B3LYP levels. For this set of compounds, substituent effects on δ(49Ti) are reasonably well described with all methods considered; judged from mean absolute deviations from experiment, B3LYP performs best. Zero‐point corrections to the δ(49Ti) values, evaluated from a perturbational approach based on vibrationally averaged effective geometries, turn out to be fairly small. Electric field gradients computed with the B3LYP functional do not correlate with trends in 49Ti NMR linewidths. Attempts are reported to correlate the δ(49Ti) values of Ti[YC(O)CHC(O)Y]2Cl2 (Y = H, Me, CF3, CN, F, Cl and Br) with the rate‐limiting propagation barrier for ethylene polymerization using catalysts derived from these precursors. Copyright © 2004 John Wiley & Sons, Ltd.

Bibliography

BÃ¼hl, M., & Mauschick, F. T. (2004). Density functional computation of 49Ti NMR chemical shifts. Magnetic Resonance in Chemistry, 42(9), 737â744. Portico.

Authors 2

Michael Bühl (first)
Frank T. Mauschick (additional)

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Dates

Type	When
Created	21 years ago (Aug. 11, 2004, 5:01 a.m.)
Deposited	1 year, 11 months ago (Sept. 12, 2023, 2:39 a.m.)
Indexed	1 year, 5 months ago (March 21, 2024, 3:52 a.m.)
Issued	21 years ago (Aug. 11, 2004)
Published	21 years ago (Aug. 11, 2004)
Published Online	21 years ago (Aug. 11, 2004)
Published Print	20 years, 11 months ago (Sept. 1, 2004)

Funders 0

None

BibTeX

@article{B_hl_2004, title={Density functional computation of 49Ti NMR chemical shifts}, volume={42}, ISSN={1097-458X}, url={http://dx.doi.org/10.1002/mrc.1405}, DOI={10.1002/mrc.1405}, number={9}, journal={Magnetic Resonance in Chemistry}, publisher={Wiley}, author={Bühl, Michael and Mauschick, Frank T.}, year={2004}, month=aug, pages={737–744} }

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  "abstract": "<jats:title>Abstract</jats:title><jats:p><jats:sup>49</jats:sup>Ti chemical shifts of TiX<jats:sub>4</jats:sub> (X = Cl, Br, F), TiCl<jats:sub><jats:italic>n</jats:italic></jats:sub>Me<jats:sub>(4\u2212<jats:italic>n</jats:italic>)</jats:sub> (<jats:italic>n</jats:italic> = 0\u20133), Ti(C<jats:sub>5</jats:sub>H<jats:sub>5</jats:sub>)<jats:sub>2</jats:sub>X<jats:sub>2</jats:sub> (X = F, Cl, Br) and Ti(CO)<jats:sub>6</jats:sub><jats:sup>2\u2212</jats:sup> were computed, using geometries optimized with the gradient\u2010corrected BP86 density functional, at the GIAO (gauge\u2010including atomic orbitals)\u2013Hartree\u2013Fock, BPW91, and B3LYP levels. For this set of compounds, substituent effects on \u03b4(<jats:sup>49</jats:sup>Ti) are reasonably well described with all methods considered; judged from mean absolute deviations from experiment, B3LYP performs best. Zero\u2010point corrections to the \u03b4(<jats:sup>49</jats:sup>Ti) values, evaluated from a perturbational approach based on vibrationally averaged effective geometries, turn out to be fairly small. Electric field gradients computed with the B3LYP functional do not correlate with trends in <jats:sup>49</jats:sup>Ti NMR linewidths. Attempts are reported to correlate the \u03b4(<jats:sup>49</jats:sup>Ti) values of Ti[YC(O)CHC(O)Y]<jats:sub>2</jats:sub>Cl<jats:sub>2</jats:sub> (Y = H, Me, CF<jats:sub>3</jats:sub>, CN, F, Cl and Br) with the rate\u2010limiting propagation barrier for ethylene polymerization using catalysts derived from these precursors. Copyright \u00a9 2004 John Wiley &amp; Sons, Ltd.</jats:p>",
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