NDLI: Solid-state <sup>17</sup>O NMR and computational studies of terminal transition metal oxo compounds

Content Provider	Royal Society of Chemistry (RSC)
Author	Kurahashi, Takuya Fujii, Hiroshi Zhu, Jianfeng Wu, Gang
Copyright Year	2012
Abstract	We report solid-state NMR characterization of the 17O (I = 5/2) chemical shift and quadrupole coupling tensors in two terminal oxo compounds, 17O≡Ti(IV)(TMP) and 17O≡Cr(IV)(TMP), in which TMP is 5,10,15,20-tetramesitylporphyrin and the oxo ligand is enriched by 17O (ca. 40%). This is the first time that 17O NMR tensors are determined for this important class of compounds. The 17O nuclei in the O≡Ti and O≡Cr triple bonds are found to exhibit very large chemical shift anisotropies but rather small 17O quadrupole coupling constants. Terminal oxo compounds represent one of the rare cases where the atomic nucleus under study simultaneously experiences a highly anisotropic magnetic shielding environment, but a highly symmetrical electric field distribution. The solid-state 17O NMR data are consistent with solid-state 13C, 15N and 31P NMR results on carbido, nitrido and phosphido compounds. The density functional theory (DFT) computations using the zeroth-order regular approximation (ZORA) to account for spin-orbital relativistic effects reproduce the experimental 17O NMR results reasonably well. DFT computations also reveal the origins at the molecular orbital level of the observed 17O NMR properties for terminal oxo compounds.
Starting Page	391
Ending Page	397
Page Count	7
File Format	HTM / HTML PDF
ISSN	20416520
Volume Number	3
Issue Number	2
Journal	Chemical Science
DOI	10.1039/c1sc00725d
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Quadrupole Molecular orbital Oxygen-17 Chemical shift Atomic nucleus Electric field Solid-state nuclear magnetic resonance Ligand Anisotropy TMP Nuclear magnetic resonance spectroscopy Density functional theory
Content Type	Text
Resource Type	Article
Subject	Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Oxygen-17 Nuclear Magnetic Resonance (Nmr) Spectroscopy of Organosulfur and Organophosphorus Compounds

¹⁷O Solid-state NMR examination of La₂O₃ formation

Direct detection and characterization of bioinorganic peroxo moieties in a vanadium complex by 17O solid-state NMR and density functional theory

¹⁷O NMR chemical shifts in oxometalates: from the simplest monometallic species to mixed-metal polyoxometalates

Separate-local-field nmr spectroscopy on half-integer quadrupolar nuclei (2002).

Applications of 17O NMR Spectroscopy to Structural Problems in Organic Chemistry: Torsion Angle Relationships

17O-NMR as a Mechanistic Probe to Investigate Chemical and Bioorganic Problems

51V and 59Co Off-MAS NMR Spectra: Determination of Quadrupole Coupling, Chemical Shift Anisotropy and Their Relative Orientation

A simple technique for determining nuclear quadrupole coupling constants with RAPT solid-state NMR spectroscopy (2002)

Solid-state ¹⁷O NMR and computational studies of terminal transition metal oxo compounds

Similar Documents

Oxygen-17 Nuclear Magnetic Resonance (Nmr) Spectroscopy of Organosulfur and Organophosphorus Compounds

17O Solid-state NMR examination of La2O3 formation

Direct detection and characterization of bioinorganic peroxo moieties in a vanadium complex by 17O solid-state NMR and density functional theory

17O NMR chemical shifts in oxometalates: from the simplest monometallic species to mixed-metal polyoxometalates

Separate-local-field nmr spectroscopy on half-integer quadrupolar nuclei (2002).

Applications of 17O NMR Spectroscopy to Structural Problems in Organic Chemistry: Torsion Angle Relationships

17O-NMR as a Mechanistic Probe to Investigate Chemical and Bioorganic Problems

51V and 59Co Off-MAS NMR Spectra: Determination of Quadrupole Coupling, Chemical Shift Anisotropy and Their Relative Orientation

A simple technique for determining nuclear quadrupole coupling constants with RAPT solid-state NMR spectroscopy (2002)

Solid-state 17O NMR and computational studies of terminal transition metal oxo compounds

¹⁷O Solid-state NMR examination of La₂O₃ formation

¹⁷O NMR chemical shifts in oxometalates: from the simplest monometallic species to mixed-metal polyoxometalates

Solid-state ¹⁷O NMR and computational studies of terminal transition metal oxo compounds