Creating a hyperpolarised pseudo singlet state through polarisation transfer from parahydrogen under SABRE† †Data created during this research are available by request from the University of York Data Catalogue http://dx.doi.org/10.15124/f0779356-a6f1-4c36-bac4-6fdf280ff6b2. ‡ ‡Electronic supplementary information (ESI) available: NMR measurements and characterisation. See DOI: 10.1039/c6cc02020h Click here for additional data file.

Using signal amplification by reversible exchange (SABRE) to hyperpolarise 119Sn and 29Si NMR nuclei† †Data created during this research are available by request from the University of York Data Catalogue http://dx.doi.org/10.15124/12345. ‡ ‡Electronic supplementary information (ESI) available: General procedures and experimental conditions, sample preparation, performing SABRE experiments, ligand exchange rates, field dependent polarisation transfer studies, synthetic methods. CCDC 1501636 and 1501637. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6cc07109k Click here for additional data file. Click here for additional data file.

The hyperpolarisation of the 119Sn and 29Si nuclei in 5-(tributylstannyl)pyrimidine (ASn) and 5-(trimethylsilyl)pyrimidine (BSi) is achieved through their reaction with [IrCl(COD)(IMes)] (1a) or [IrCl(COD)(SIMes)] (1b) and parahydrogen via the SABRE process. 1a exhibits superior activity in both cases. The two inequivalent pyrimidine proton environments of ASn readily yielded signal enhancement...

Solvent responsive catalyst improves NMR sensitivity via efficient magnetisation transfer† †Electronic supplementary information (ESI) available: Experimental details; synthesis and characterisation of compounds, SABRE experiments, kinetic data, activation parameters, UV-vis data. The underlying research data for this paper is available in accordance with EPSRC open data policy from DOI: 10.15124/cdaf969f-ba47-401e-876b-512c0cece55c. See DOI: 10.1039/c6cc03185d Click here for additional data file.

A bidentate iridium carbene complex, Ir(κC,O-L1)(COD), has been synthesised which contains a strongly electron donating carbene ligand that is functionalised by a cis-spanning phenolate group. This complex acts as a precursor to effective magnetisation transfer catalysts which form after reaction with H2 and a suitable two electron donor. In solvents such as benzene, containing pyridine, they a...

The reaction of an iridium PNP complex with parahydrogen facilitates polarisation transfer without chemical change† †Electronic supplementary information (ESI) available: Sample preparation, signal enhancements and raw data. CCDC 1026865. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4dt03088e Click here for additional data file. Click here for additional data file.

The short lived pincer complex [(C5H3N(CH2P((t)Bu)2)2)Ir(H)2(py)]BF4 is shown to be active for signal amplification by reversible exchange. This catalyst formulation enables the efficient transfer of polarization from parahydrogen to be placed into just a single molecule of the hyperpolarisation target, pyridine. When the catalysts (1)H nuclei are replaced by (2)H, increased levels of substrate...

SABRE hyperpolarisation of vitamin B3 as a function of pH† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04043h Click here for additional data file.

In this work we describe how the signal enhancements obtained through the SABRE process in methanol-d4 solution are significantly affected by pH. Nicotinic acid (vitamin B3, NA) is used as the agent, and changing pH is shown to modify the level of polarisation transfer by over an order of magnitude, with significant improvements being seen in terms of the signal amplitude and relaxation rate at...

Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2′-deoxyguanosine structural motif† †The experimental datasets for this study and the magres output (.magres) files from the CASTEP calculations are available from the Cardiff University data catalogue at http://doi.org/10.17035/d.2017.0031643370 ‡ ‡Electronic supplementary information (ESI) available. CCDC 1535685. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc00587c Click here for additional data file. Click here for additional data file.