Binding a meridional ligand in a facial geometry: A square peg in a round hole

Briana R. Schrage; Dominick Vitale; Kimberly A. Kelly; Victor N. Nemykin; Richard S. Herrick; Christopher J. Ziegler

doi:10.1016/j.jorganchem.2020.121331

Binding a meridional ligand in a facial geometry: A square peg in a round hole

Briana R. Schrage
, Dominick Vitale
, Kimberly A. Kelly
, Victor N. Nemykin
, Richard S. Herrick
, Christopher J. Ziegler

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

The bis(pyridylimino)isoindoline (BPI) ligand is a tridentate chelate that binds to metals via a meridional coordination mode. However, when this ligand forms a complex with Re(CO)₃, an almost exclusively facial moiety, the BPI ligand deforms to coordinate in a facial mode. We have investigated this deformation via structural and theoretical means, and the non-planar binding mode of the ligand bathochromically shifts the metal to ligand charge transfer (MLCT) transition.

Original language	English
Article number	121331
Journal	Journal of Organometallic Chemistry
Volume	919
DOIs	https://doi.org/10.1016/j.jorganchem.2020.121331
State	Published - Jul 15 2020
Externally published	Yes

Funding

CJZ and RSH acknowledge the National Institutes of Health ( 1R15GM119030 ) for support of this research.

Keywords

Bis(pyridylimino)isoindoline
DFT/TDDFT calculations
Rhenium tricarbonyl
Transition metal geometry
X-ray crystallography

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10.1016/j.jorganchem.2020.121331

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title = "Binding a meridional ligand in a facial geometry: A square peg in a round hole",

abstract = "The bis(pyridylimino)isoindoline (BPI) ligand is a tridentate chelate that binds to metals via a meridional coordination mode. However, when this ligand forms a complex with Re(CO)3, an almost exclusively facial moiety, the BPI ligand deforms to coordinate in a facial mode. We have investigated this deformation via structural and theoretical means, and the non-planar binding mode of the ligand bathochromically shifts the metal to ligand charge transfer (MLCT) transition.",

keywords = "Bis(pyridylimino)isoindoline, DFT/TDDFT calculations, Rhenium tricarbonyl, Transition metal geometry, X-ray crystallography",

author = "Schrage, \{Briana R.\} and Dominick Vitale and Kelly, \{Kimberly A.\} and Nemykin, \{Victor N.\} and Herrick, \{Richard S.\} and Ziegler, \{Christopher J.\}",

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doi = "10.1016/j.jorganchem.2020.121331",

language = "English",

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journal = "Journal of Organometallic Chemistry",

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T1 - Binding a meridional ligand in a facial geometry

T2 - A square peg in a round hole

AU - Schrage, Briana R.

AU - Vitale, Dominick

AU - Kelly, Kimberly A.

AU - Nemykin, Victor N.

AU - Herrick, Richard S.

AU - Ziegler, Christopher J.

PY - 2020/7/15

Y1 - 2020/7/15

N2 - The bis(pyridylimino)isoindoline (BPI) ligand is a tridentate chelate that binds to metals via a meridional coordination mode. However, when this ligand forms a complex with Re(CO)3, an almost exclusively facial moiety, the BPI ligand deforms to coordinate in a facial mode. We have investigated this deformation via structural and theoretical means, and the non-planar binding mode of the ligand bathochromically shifts the metal to ligand charge transfer (MLCT) transition.

AB - The bis(pyridylimino)isoindoline (BPI) ligand is a tridentate chelate that binds to metals via a meridional coordination mode. However, when this ligand forms a complex with Re(CO)3, an almost exclusively facial moiety, the BPI ligand deforms to coordinate in a facial mode. We have investigated this deformation via structural and theoretical means, and the non-planar binding mode of the ligand bathochromically shifts the metal to ligand charge transfer (MLCT) transition.

KW - Bis(pyridylimino)isoindoline

KW - DFT/TDDFT calculations

KW - Rhenium tricarbonyl

KW - Transition metal geometry

KW - X-ray crystallography

UR - https://www.scopus.com/pages/publications/85089422455

U2 - 10.1016/j.jorganchem.2020.121331

DO - 10.1016/j.jorganchem.2020.121331

M3 - Article

AN - SCOPUS:85089422455

SN - 0022-328X

VL - 919

JO - Journal of Organometallic Chemistry

JF - Journal of Organometallic Chemistry

M1 - 121331

ER -

Binding a meridional ligand in a facial geometry: A square peg in a round hole

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