The Experts below are selected from a list of 288 Experts worldwide ranked by ideXlab platform
Carl Trindle - One of the best experts on this subject based on the ideXlab platform.
-
Dissection of H-bonding interactions in a Glycolic Acid–water dimer
Physical Chemistry Chemical Physics, 2017Co-Authors: Quanli Gu, Peifeng Su, Zhijun Yang, Wei Wu, Dan Shen, Zhen Tang, Carl TrindleAbstract:The binding strength and collective effects of multiple H-bonds in the Glycolic Acid–water dimer were studied in comparison to the aromatic analog, 9-hydroxy-9-fluorene carboxylic Acid (9HFCA). Quantitative analysis by the generalized Kohn–Sham energy decomposition analysis shows that the energy difference in each specific physical interaction, from a Glycolic Acid–water dimer to a 9HFCA–water dimer, is small and amounts to less than 5% of the binding energy of the 9HFCA–water dimer. Extensive comparison of further, similar H-bonded complexes with widely varying binding strengths reinforces their excellent analogy in that the fluorene group acts as a non-interfering spectator for intermolecular H-bonding interactions. With reference to the spectroscopic measurement on the 9HFCA–water dimer (8.51 ± 0.09 kcal mol−1), the binding energy of the Glycolic Acid–water dimer is estimated to be 8.51 ± 0.31 kcal mol−1, a much better accuracy than previous reports. Furthermore, correlating the infrared spectra of 9HFCA H-bonded complexes provides a circumstantial probing of the existence and consequences of cooperative and anti-cooperative behaviors in the Glycolic Acid–water dimer. Our studies point to the interesting H-bonding phenomena in the Glycolic Acid–water dimer, which may inspire challenging experiments in future.
-
Dissection of H-bonding interactions in a Glycolic Acid-water dimer.
Physical chemistry chemical physics : PCCP, 2017Co-Authors: Dan Shen, Zhijun Yang, Zhen Tang, Yong Xia, Carl TrindleAbstract:The binding strength and collective effects of multiple H-bonds in the Glycolic Acid-water dimer were studied in comparison to the aromatic analog, 9-hydroxy-9-fluorene carboxylic Acid (9HFCA). Quantitative analysis by the generalized Kohn-Sham energy decomposition analysis shows that the energy difference in each specific physical interaction, from a Glycolic Acid-water dimer to a 9HFCA-water dimer, is small and amounts to less than 5% of the binding energy of the 9HFCA-water dimer. Extensive comparison of further, similar H-bonded complexes with widely varying binding strengths reinforces their excellent analogy in that the fluorene group acts as a non-interfering spectator for intermolecular H-bonding interactions. With reference to the spectroscopic measurement on the 9HFCA-water dimer (8.51 ± 0.09 kcal mol-1), the binding energy of the Glycolic Acid-water dimer is estimated to be 8.51 ± 0.31 kcal mol-1, a much better accuracy than previous reports. Furthermore, correlating the infrared spectra of 9HFCA H-bonded complexes provides a circumstantial probing of the existence and consequences of cooperative and anti-cooperative behaviors in the Glycolic Acid-water dimer. Our studies point to the interesting H-bonding phenomena in the Glycolic Acid-water dimer, which may inspire challenging experiments in future.
Dan Shen - One of the best experts on this subject based on the ideXlab platform.
-
Dissection of H-bonding interactions in a Glycolic Acid–water dimer
Physical Chemistry Chemical Physics, 2017Co-Authors: Quanli Gu, Peifeng Su, Zhijun Yang, Wei Wu, Dan Shen, Zhen Tang, Carl TrindleAbstract:The binding strength and collective effects of multiple H-bonds in the Glycolic Acid–water dimer were studied in comparison to the aromatic analog, 9-hydroxy-9-fluorene carboxylic Acid (9HFCA). Quantitative analysis by the generalized Kohn–Sham energy decomposition analysis shows that the energy difference in each specific physical interaction, from a Glycolic Acid–water dimer to a 9HFCA–water dimer, is small and amounts to less than 5% of the binding energy of the 9HFCA–water dimer. Extensive comparison of further, similar H-bonded complexes with widely varying binding strengths reinforces their excellent analogy in that the fluorene group acts as a non-interfering spectator for intermolecular H-bonding interactions. With reference to the spectroscopic measurement on the 9HFCA–water dimer (8.51 ± 0.09 kcal mol−1), the binding energy of the Glycolic Acid–water dimer is estimated to be 8.51 ± 0.31 kcal mol−1, a much better accuracy than previous reports. Furthermore, correlating the infrared spectra of 9HFCA H-bonded complexes provides a circumstantial probing of the existence and consequences of cooperative and anti-cooperative behaviors in the Glycolic Acid–water dimer. Our studies point to the interesting H-bonding phenomena in the Glycolic Acid–water dimer, which may inspire challenging experiments in future.
-
Dissection of H-bonding interactions in a Glycolic Acid-water dimer.
Physical chemistry chemical physics : PCCP, 2017Co-Authors: Dan Shen, Zhijun Yang, Zhen Tang, Yong Xia, Carl TrindleAbstract:The binding strength and collective effects of multiple H-bonds in the Glycolic Acid-water dimer were studied in comparison to the aromatic analog, 9-hydroxy-9-fluorene carboxylic Acid (9HFCA). Quantitative analysis by the generalized Kohn-Sham energy decomposition analysis shows that the energy difference in each specific physical interaction, from a Glycolic Acid-water dimer to a 9HFCA-water dimer, is small and amounts to less than 5% of the binding energy of the 9HFCA-water dimer. Extensive comparison of further, similar H-bonded complexes with widely varying binding strengths reinforces their excellent analogy in that the fluorene group acts as a non-interfering spectator for intermolecular H-bonding interactions. With reference to the spectroscopic measurement on the 9HFCA-water dimer (8.51 ± 0.09 kcal mol-1), the binding energy of the Glycolic Acid-water dimer is estimated to be 8.51 ± 0.31 kcal mol-1, a much better accuracy than previous reports. Furthermore, correlating the infrared spectra of 9HFCA H-bonded complexes provides a circumstantial probing of the existence and consequences of cooperative and anti-cooperative behaviors in the Glycolic Acid-water dimer. Our studies point to the interesting H-bonding phenomena in the Glycolic Acid-water dimer, which may inspire challenging experiments in future.
Zhen Tang - One of the best experts on this subject based on the ideXlab platform.
-
Dissection of H-bonding interactions in a Glycolic Acid–water dimer
Physical Chemistry Chemical Physics, 2017Co-Authors: Quanli Gu, Peifeng Su, Zhijun Yang, Wei Wu, Dan Shen, Zhen Tang, Carl TrindleAbstract:The binding strength and collective effects of multiple H-bonds in the Glycolic Acid–water dimer were studied in comparison to the aromatic analog, 9-hydroxy-9-fluorene carboxylic Acid (9HFCA). Quantitative analysis by the generalized Kohn–Sham energy decomposition analysis shows that the energy difference in each specific physical interaction, from a Glycolic Acid–water dimer to a 9HFCA–water dimer, is small and amounts to less than 5% of the binding energy of the 9HFCA–water dimer. Extensive comparison of further, similar H-bonded complexes with widely varying binding strengths reinforces their excellent analogy in that the fluorene group acts as a non-interfering spectator for intermolecular H-bonding interactions. With reference to the spectroscopic measurement on the 9HFCA–water dimer (8.51 ± 0.09 kcal mol−1), the binding energy of the Glycolic Acid–water dimer is estimated to be 8.51 ± 0.31 kcal mol−1, a much better accuracy than previous reports. Furthermore, correlating the infrared spectra of 9HFCA H-bonded complexes provides a circumstantial probing of the existence and consequences of cooperative and anti-cooperative behaviors in the Glycolic Acid–water dimer. Our studies point to the interesting H-bonding phenomena in the Glycolic Acid–water dimer, which may inspire challenging experiments in future.
-
Dissection of H-bonding interactions in a Glycolic Acid-water dimer.
Physical chemistry chemical physics : PCCP, 2017Co-Authors: Dan Shen, Zhijun Yang, Zhen Tang, Yong Xia, Carl TrindleAbstract:The binding strength and collective effects of multiple H-bonds in the Glycolic Acid-water dimer were studied in comparison to the aromatic analog, 9-hydroxy-9-fluorene carboxylic Acid (9HFCA). Quantitative analysis by the generalized Kohn-Sham energy decomposition analysis shows that the energy difference in each specific physical interaction, from a Glycolic Acid-water dimer to a 9HFCA-water dimer, is small and amounts to less than 5% of the binding energy of the 9HFCA-water dimer. Extensive comparison of further, similar H-bonded complexes with widely varying binding strengths reinforces their excellent analogy in that the fluorene group acts as a non-interfering spectator for intermolecular H-bonding interactions. With reference to the spectroscopic measurement on the 9HFCA-water dimer (8.51 ± 0.09 kcal mol-1), the binding energy of the Glycolic Acid-water dimer is estimated to be 8.51 ± 0.31 kcal mol-1, a much better accuracy than previous reports. Furthermore, correlating the infrared spectra of 9HFCA H-bonded complexes provides a circumstantial probing of the existence and consequences of cooperative and anti-cooperative behaviors in the Glycolic Acid-water dimer. Our studies point to the interesting H-bonding phenomena in the Glycolic Acid-water dimer, which may inspire challenging experiments in future.
Zhijun Yang - One of the best experts on this subject based on the ideXlab platform.
-
Dissection of H-bonding interactions in a Glycolic Acid–water dimer
Physical Chemistry Chemical Physics, 2017Co-Authors: Quanli Gu, Peifeng Su, Zhijun Yang, Wei Wu, Dan Shen, Zhen Tang, Carl TrindleAbstract:The binding strength and collective effects of multiple H-bonds in the Glycolic Acid–water dimer were studied in comparison to the aromatic analog, 9-hydroxy-9-fluorene carboxylic Acid (9HFCA). Quantitative analysis by the generalized Kohn–Sham energy decomposition analysis shows that the energy difference in each specific physical interaction, from a Glycolic Acid–water dimer to a 9HFCA–water dimer, is small and amounts to less than 5% of the binding energy of the 9HFCA–water dimer. Extensive comparison of further, similar H-bonded complexes with widely varying binding strengths reinforces their excellent analogy in that the fluorene group acts as a non-interfering spectator for intermolecular H-bonding interactions. With reference to the spectroscopic measurement on the 9HFCA–water dimer (8.51 ± 0.09 kcal mol−1), the binding energy of the Glycolic Acid–water dimer is estimated to be 8.51 ± 0.31 kcal mol−1, a much better accuracy than previous reports. Furthermore, correlating the infrared spectra of 9HFCA H-bonded complexes provides a circumstantial probing of the existence and consequences of cooperative and anti-cooperative behaviors in the Glycolic Acid–water dimer. Our studies point to the interesting H-bonding phenomena in the Glycolic Acid–water dimer, which may inspire challenging experiments in future.
-
Dissection of H-bonding interactions in a Glycolic Acid-water dimer.
Physical chemistry chemical physics : PCCP, 2017Co-Authors: Dan Shen, Zhijun Yang, Zhen Tang, Yong Xia, Carl TrindleAbstract:The binding strength and collective effects of multiple H-bonds in the Glycolic Acid-water dimer were studied in comparison to the aromatic analog, 9-hydroxy-9-fluorene carboxylic Acid (9HFCA). Quantitative analysis by the generalized Kohn-Sham energy decomposition analysis shows that the energy difference in each specific physical interaction, from a Glycolic Acid-water dimer to a 9HFCA-water dimer, is small and amounts to less than 5% of the binding energy of the 9HFCA-water dimer. Extensive comparison of further, similar H-bonded complexes with widely varying binding strengths reinforces their excellent analogy in that the fluorene group acts as a non-interfering spectator for intermolecular H-bonding interactions. With reference to the spectroscopic measurement on the 9HFCA-water dimer (8.51 ± 0.09 kcal mol-1), the binding energy of the Glycolic Acid-water dimer is estimated to be 8.51 ± 0.31 kcal mol-1, a much better accuracy than previous reports. Furthermore, correlating the infrared spectra of 9HFCA H-bonded complexes provides a circumstantial probing of the existence and consequences of cooperative and anti-cooperative behaviors in the Glycolic Acid-water dimer. Our studies point to the interesting H-bonding phenomena in the Glycolic Acid-water dimer, which may inspire challenging experiments in future.
Albert D. Fraser - One of the best experts on this subject based on the ideXlab platform.
-
Colorimetric and gas chromatographic procedures for Glycolic Acid in serum : the major toxic metabolite of ethylene glycol
Clinical Toxicology, 2008Co-Authors: Albert D. Fraser, Wallace MacneilAbstract:AbstractMonitoring of individuals poisoned with ethylene glycol involves analysis of ethylene glycol in serum. The objective of this procedure was to validate a colorimetric and gas chromatographic procedure for Glycolic Acid in serum. The colorimetric procedure requires no sophisticated instrumentation and has been shown to be specific for Glycolic Acid. A gas chromatographic procedure has also been developed involving methyl derivatization of Glycolic Acid and the internal standard (propionic Acid). These methods have been used for the analysis of serum specimens from ethylene glycol poisoned patients. Glycolic Acid has been recognized as the major toxic agent in ethylene glycol poisoning but current methods available do not allow analysis in a clinically relevant turnaround time. These two procedures allow Glycolic Acid quantitation by procedures readily set up in most clinical toxicology laboratories.
-
Clinical toxicologic implications of ethylene glycol and Glycolic Acid poisoning.
Therapeutic Drug Monitoring, 2002Co-Authors: Albert D. FraserAbstract:: Metabolic pathways have been elucidated for various chemical and solvent exposures in humans. Clinical laboratory analyses in most chemical and solvent exposures are directed toward identification and quantitation of unchanged substance in serum or whole blood. For example, most laboratories routinely screen for unchanged ethylene glycol in suspected poisonings and quantitate ethylene glycol in positive cases even though toxicity from ethylene glycol exposure (including central nervous system depression, acute renal failure, and elevated anion gap metabolic Acidosis) is primarily caused by one metabolite-Glycolic Acid. One objective of this manuscript is to describe the authors' clinical experience with Glycolic Acid analysis in ethylene glycol human poisonings. Recommended clinical laboratory tests for small hospitals and toxicology reference laboratories are presented to rule out or confirm ethylene glycol exposure. Another concern with laboratory support in ethylene glycol poisoning is correct identification of ethylene glycol because analysis of this substance is often problematic. In one case laboratories incorrectly identified an organic Acid from an inherited metabolic disease as ethylene glycol, and in another case the intentional ethylene glycol poisoning of an infant was determined to be the results of an endogenous organic Acid. The most robust analytical methods for determining ethylene glycol and Glycolic Acid are chromatographic methods. Ideally, screening methods for ethylene glycol should be confirmed by another method based on a different principle of analysis or include simultaneous metabolite analysis (Glycolic Acid). In centers where several ethylene glycol cases present annually, toxicology laboratories supporting these centers should incorporate Glycolic Acid monitoring in their ethylene glycol screening programs and include analysis of both ethylene glycol and Glycolic Acid during treatment (hemodialysis) in all confirmed poisonings. Measurement of Glycolic Acid provides important diagnostic and prognostic information that one cannot correlate with the amount of ethylene glycol in serum or whole blood.