Proton Exchange in a Paramagnetic Chemical Exchange Saturation Transfer Agent from Experimental Studies and ab Initio Metadynamics Simulation.

نویسندگان

  • Rodolphe Pollet
  • Célia S Bonnet
  • Pascal Retailleau
  • Philippe Durand
  • Éva Tóth
چکیده

The proton-exchange process between water and a carbamate has been studied experimentally and theoretically in a lanthanide-based paramagnetic chemical exchange saturation transfer agent endowed with potential multimodality detection capabilities (optical imaging, or T1 MRI for the Gd(III) analogue). In addition to an in-depth structural analysis by a combined approach (using X-ray crystallography, NMR, and molecular dynamics), our ab initio simulation in aqueous solution sheds light on the reaction mechanism for this proton exchange, which involves structural Grotthuss diffusion.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Analytical determination of the chemical exchange saturation transfer (CEST) contrast in molecular magnetic resonance imaging

Magnetic resonance based on molecular imaging allows tracing contrast agents thereby facilitating early diagnosis of diseases in a non-invasive fashion that enhances the soft tissue with high spatial resolution. Recently, the exchange of protons between the contrast agent and water, known as the chemical exchange saturation transfer (CEST) effect, has been measured by applying a suitable pulse ...

متن کامل

Dynamic investigation of hydrocarbon proton exchange membrane Fuel Cell

Sulfonated polyether ether ketone (SPEEK) is categorized in a nonfluorinated aromatic hydrocarbon proton exchange membrane (PEM) group and considered as a suitable substitute for common per-fluorinated membranes, such as Nafion, due to wider operating temperature, less feed gas crossover, and lower cost. Since modeling results in a better understanding of a phenomenon, in this study a dynamic o...

متن کامل

Europium(III) macrocyclic complexes with alcohol pendant groups as chemical exchange saturation transfer agents.

Paramagnetic lanthanide(III) complexes that contain hyperfine-shifted exchangeable protons offer considerable advantages over diamagnetic molecules as chemical exchange saturation transfer (CEST) agents for MRI. As part of a program to investigate avenues to improve the sensitivity of such agents, the CEST characteristics of europium(III) macrocyclic complexes having appended hydroxyethyl group...

متن کامل

TmDOTA-Tetraglycinate Encapsulated Liposomes as pH-Sensitive LipoCEST Agents

Lanthanide DOTA-tetraglycinate (LnDOTA-(gly)₄⁻) complexes contain four magnetically equivalent amide protons that exchange with protons of bulk water. The rate of this base catalyzed exchange process has been measured using chemical exchange saturation transfer (CEST) NMR techniques as a function of solution pH for various paramagnetic LnDOTA-(gly)₄⁻ complexes to evaluate the effects of lanthan...

متن کامل

Studies on the SPEEK membrane with low degree of sulfonation as a stable proton exchange membrane for fuel cell applications

Sulfonated poly (ether ether ketone) (SPEEK) with a low degree of sulfonation (DS = 40%) was prepared for proton exchange membrane fuel cells (PEMFC). Poly (ether ether ketone) (PEEK) was sulfonated in concentrated H2SO4 under N2 atmosphere and characterized by the hydrogen nuclear magnetic resonance (H-NMR) technique. After preparation of the SPEEK polymer, the obtained polymer was dissolved i...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • Inorganic chemistry

دوره 56 8  شماره 

صفحات  -

تاریخ انتشار 2017