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• W2070928042 endingPage "13065" @default.
• W2070928042 startingPage "13049" @default.
• W2070928042 abstract "Solid-state 63Cu and 65Cu NMR experiments have been conducted on a series of inorganic and organometallic copper(I) complexes possessing a variety of spherically asymmetric two-, three-, and four-coordinate Cu coordination environments. Variations in structure and symmetry, and corresponding changes in the electric field gradient (EFG) tensors, yield 63/65Cu quadrupolar coupling constants (CQ) ranging from 22.0 to 71.0 MHz for spherically asymmetric Cu sites. These large quadrupolar interactions result in spectra featuring quadrupolar-dominated central transition patterns with breadths ranging from 760 kHz to 6.7 MHz. Accordingly, Hahn-echo and/or QCPMG pulse sequences were applied in a frequency-stepped manner to rapidly acquire high S/N powder patterns. Significant copper chemical shielding anisotropies (CSAs) are also observed in some cases, ranging from 1000 to 1500 ppm. 31P CP/MAS NMR spectra for complexes featuring 63/65Cu-31P spin pairs exhibit residual dipolar coupling and are simulated to determine both the sign of CQ and the EFG tensor orientations relative to the Cu−P bond axes. X-ray crystallographic data and theoretical (Hartree−Fock and density functional theory) calculations of 63/65Cu EFG and CS tensors are utilized to examine the relationships between NMR interaction tensor parameters, the magnitudes and orientations of the principal components, and molecular structure and symmetry." @default.
• W2070928042 created "2016-06-24" @default.
• W2070928042 creator A5018398572 @default.
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• W2070928042 creator A5048925953 @default.
• W2070928042 creator A5055778466 @default.
• W2070928042 creator A5057007265 @default.
• W2070928042 creator A5070865549 @default.
• W2070928042 date "2007-10-01" @default.
• W2070928042 modified "2023-10-06" @default.
• W2070928042 title "Solid-State⁶³Cu and⁶⁵Cu NMR Spectroscopy of Inorganic and Organometallic Copper(I) Complexes" @default.
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