A Theoretical Study of31P and95Mo NMR Chemical Shifts in M(CO)5PR3(M = Cr, Mo; R = H, CH3, C6H5, F, and Cl) Based on Density Functional Theory and Gauge-Including Atomic Orbitals

Ruiz-Morales, Yosadara; Ziegler, Tom

doi:10.1021/jp973308u

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A Theoretical Study of31P and95Mo NMR Chemical Shifts in M(CO)5PR3(M = Cr, Mo; R = H, CH3, C6H5, F, and Cl) Based on Density Functional Theory and Gauge-Including Atomic Orbitals

Author(s): Yosadara Ruiz-Morales , Tom Ziegler

Publication date Created: May 1998

Publication date (Print): May 1998

Journal: The Journal of Physical Chemistry A

Publisher: American Chemical Society (ACS)

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Journal

Title: The Journal of Physical Chemistry A

Abbreviated Title: J. Phys. Chem. A

Publisher: American Chemical Society (ACS)

ISSN (Print): 1089-5639

ISSN (Electronic): 1520-5215

Publication date Created: May 1998

Publication date (Print): May 1998

Volume: 102

Issue: 22

Pages: 3970-3976

Article

DOI: 10.1021/jp973308u

SO-VID: da53f7f4-3f21-4d8f-adf3-b7255bf36f12

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