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Hydrogen bonding and proton transfer in the solid state are studied on the crystals of isostructural anhydrous potassium and rubidium complex chloranilates by variable-temperature single crystal X-ray diffraction, solid state 1 H NMR and IR spectroscopies, and periodic DFT calculations of equilibrium geometries, proton potentials, and NMR chemical shifts. Periodic DFT calculations suggest that proton transfer is energetically more favorable if it occurs within a single pair of chloranilate dianion and chloranilic acid molecule but not continuously along the chains of long periodicity.
The calculated chemical shifts confirm the assumption that the weak resonance signals observed at lower magnetic fields pertain to the case when the proton migrates to the acceptor side of the hydrogen bond. The detected situation can be described by a partial proton transfer. Details on the geometry of molecules of chloranilic acid and its dianion at various temperatures as well as details on cation coordination. A 14 View Author Information. Cite this: J. Article Views Altmetric -.
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Cited By. This article is cited by 18 publications. DOI: Molecular Pharmaceutics , 15 11 , Selda Halis, A.
Proton transfers in the Strecker reaction revealed by DFT calculations
Inorganic Chemistry , 55 15 , Mohammed A. Shaibah, Belakavadi K. Sagar, Hemmige S. Yathirajan, David B. Cordes, Alexandra M. Slawin, William T. Ion-pair formation combined with a penetration enhancer as a dual strategy to improve the transdermal delivery of meloxicam. Currently, there is no imaging method to assess tumor response and predict outcome within the first several months as a result of the confounding effect of radiation on both the tumor and surrounding brain.
In addition, standard brief apparent diffusion coefficient ADC MRI sequences will be performed as part of the pretreatment imaging and the end of treatment scan as an additional potential early imaging biomarker that may be a part of multiparametric assessment of response to radiotherapy as identified in preclinical studies performed at Johns Hopkins.
These first steps may form the basis for possible future studies to assess new approaches to radiation planning for patients with brain cancer. Information from the National Library of Medicine Choosing to participate in a study is an important personal decision. Talk with your doctor and family members or friends about deciding to join a study. To learn more about this study, you or your doctor may contact the study research staff using the contacts provided below. For general information, Learn About Clinical Studies. Pathologically Confirmed Glioma after completion of planned biopsy or resection.
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Excited-State Proton Transfer: Molecules in a Hurry to Get Rid of Antiaromaticity
First Posted : February 18, Last Update Posted : March 5, Study Description. FDA Resources. Arms and Interventions. This typically adds minutes to the length of the scan. An additional MRI scan to be scheduled during one of the final five radiation treatment days that would not otherwise occur.
Recent Advances in Electron and Proton Transfer Theories — ITS @ CUNY
There will be no contrast injection as part of this second scan. This may typically take minutes. Collection of information about participants' tumor, including copies of their MRIs and later outcome of treatment. Outcome Measures. Number of months from end of radiation therapy until death. Number of days to absolute change in voxels at the end of radiation treatment.
Change in voxels of APT and DWI signal or pattern during the course of radiation treatment assessed at 3 years or until death, whichever occurs first. Eligibility Criteria. Inclusion Criteria: Pathologically Confirmed Glioma after completion of planned biopsy or resection. Patients who are allergic to gadolinium based contrast agent Patients who have cardiac pacemaker or other electronic or metal implant Patients who have chronic kidney disease judged sufficient to exclude them from the clinically indicated contrast enhanced MRI.
Female patients who is pregnant. Contacts and Locations.
Proton-transfer-reaction mass spectrometry
Information from the National Library of Medicine To learn more about this study, you or your doctor may contact the study research staff using the contact information provided by the sponsor. Please refer to this study by its ClinicalTrials. More Information. National Library of Medicine U. National Institutes of Health U.