title: The Relationship between NMR Chemical Shifts of Thermally Polarized and Hyperpolarized89Y Complexes and Their Solution Structures.
abstract: Recently developed dynamic nuclear polarization (DNP) technology offers the potential of increasing the NMR sensitivity of even rare nuclei for biological imaging applications. Hyperpolarized89Y is an ideal candidate because of its narrow NMR linewidth, favorable spin quantum number (I=1/2 ), and long longitudinal relaxation times (T1). Strong NMR signals were detected in hyperpolarized89Y samples of a variety of yttrium complexes. A dataset of89Y NMR data composed of 23 complexes with polyaminocarboxylate ligands was obtained using hyperpolarized89Y measurements or1H,89Y-HMQC spectroscopy. These data were used to derive an empirical equation that describes the correlation between the89Y chemical shift and the chemical structure of the complexes. This empirical correlation serves as a guide for the design of89Y sensors. Relativistic (DKH2) DFT calculations were found to predict the experimental89Y chemical shifts to a rather good accuracy.
authors.affiliation: Department of Chemistry, University of Texas, Dallas, 800 West Campbell Road, Richardson, Texas, 75080, USA.
authors.forename: Yixun
authors.initials: Y
authors.lastname: Xing
authors.affiliation: Advanced Imaging Research Center, University of Texas Southwestern Medical Center, 5325 Harry Hines Boulevard, Dallas, Texas, 75390, USA.
authors.forename: Ashish K
authors.initials: AK
authors.lastname: Jindal
authors.affiliation: Centro de Investigaciones Científicas Avanzadas (CICA) y Departamento de Química Fundamental, Facultade de Ciencias, Universidade da Coruña, 15071, A Coruña, Galicia, Spain.
authors.forename: Martín
authors.initials: M
authors.lastname: Regueiro-Figueroa
authors.affiliation: Université de Bretagne Occidentale, UMR-CNRS 6521, UFR des Sciences et Techniques, 6 avenue Victor le Gorgeu, C.S. 93837, 29238, Brest Cedex 3, France.
authors.forename: Mariane
authors.initials: M
authors.lastname: Le Fur
authors.affiliation: Plateforme de RMN-RPE, Université de Bretagne Occidentale, UMR-CNRS 6521, UFR des Sciences et Techniques, 6 avenue Victor le Gorgeu, C.S. 93837, 29238, Brest Cedex 3, France.
authors.forename: Nelly
authors.initials: N
authors.lastname: Kervarec
authors.affiliation: Department of Chemistry, University of Texas, Dallas, 800 West Campbell Road, Richardson, Texas, 75080, USA.
authors.forename: Piyu
authors.initials: P
authors.lastname: Zhao
authors.affiliation: Advanced Imaging Research Center, University of Texas Southwestern Medical Center, 5325 Harry Hines Boulevard, Dallas, Texas, 75390, USA.
authors.forename: Zoltan
authors.initials: Z
authors.lastname: Kovacs
authors.affiliation: Departamento de Química Inorgánica, Facultad de Ciencias, Universidade de Vigo, As Lagoas, Marcosende, 36310, Pontevedra, Spain.
authors.forename: Laura
authors.initials: L
authors.lastname: Valencia
authors.affiliation: Departamento de Química Inorgánica, Facultad de Ciencias, Universidade de Vigo, As Lagoas, Marcosende, 36310, Pontevedra, Spain.
authors.forename: Paulo
authors.initials: P
authors.lastname: Pérez-Lourido
authors.affiliation: Université de Bretagne Occidentale, UMR-CNRS 6521, UFR des Sciences et Techniques, 6 avenue Victor le Gorgeu, C.S. 93837, 29238, Brest Cedex 3, France.
authors.forename: Raphaël
authors.initials: R
authors.lastname: Tripier
authors.affiliation: Centro de Investigaciones Científicas Avanzadas (CICA) y Departamento de Química Fundamental, Facultade de Ciencias, Universidade da Coruña, 15071, A Coruña, Galicia, Spain.
authors.forename: David
authors.initials: D
authors.lastname: Esteban-Gómez
authors.affiliation: Centro de Investigaciones Científicas Avanzadas (CICA) y Departamento de Química Fundamental, Facultade de Ciencias, Universidade da Coruña, 15071, A Coruña, Galicia, Spain. carlos.platas.iglesias@udc.es.
authors.forename: Carlos
authors.initials: C
authors.lastname: Platas-Iglesias
authors.affiliation: Department of Chemistry, University of Texas, Dallas, 800 West Campbell Road, Richardson, Texas, 75080, USA. dean.sherry@utsouthwestern.edu.|Advanced Imaging Research Center, University of Texas Southwestern Medical Center, 5325 Harry Hines Boulevard, Dallas, Texas, 75390, USA. dean.sherry@utsouthwestern.edu.
authors.forename: A Dean
authors.initials: AD
authors.lastname: Sherry
keywords: NMR spectroscopy; density functional calculations; hyperpolarization; magnetic resonance imaging; yttrium