Hydration properties determining the reactivity of nitrite in aqueous solution

2014 ◽  
Vol 43 (32) ◽  
pp. 12164-12174 ◽  
Author(s):  
Saowapak Vchirawongkwin ◽  
Chinapong Kritayakornupong ◽  
Anan Tongraar ◽  
Viwat Vchirawongkwin
Keyword(s):  
Aqueous Solution ◽  
Quantitative Analysis ◽  
Steric Effects ◽  
Nitrite Ion ◽  
Hydration Properties ◽  
Hydration Structure ◽  
Rigorous Method

Quantitative analysis of the QMCF MD trajectories requires a rigorous method to organize the chaotic data into informative data, clarifying the anisotropy of the hydration structure around the nitrite ion. These results suggested the steric effects of water in the bond directions.

Structure and water exchange of the hydrated thiosulfate ion in aqueous solution using QMCF MD simulation and large angle X-ray scattering

2014 ◽  
Vol 43 (33) ◽  
pp. 12711-12720 ◽  
Author(s):  
Lars Eklund ◽  
Tomas S. Hofer ◽  
Alexander K. H. Weiss ◽  
Andreas O. Tirler ◽  
Ingmar Persson
Keyword(s):  
Aqueous Solution ◽  
Sulfur Atom ◽  
Md Simulation ◽  
Water Exchange ◽  
Large Angle ◽  
Sulfate Ion ◽  
Simulation Data ◽  
X Ray ◽  
X Ray Scattering ◽  
Hydration Structure

Experimental and simulation data of the thiosulfate ion show large similarities in hydration structure and mechanism with the sulfate ion but with weaker hydration of the terminal sulfur atom in thiosulfate.

Diamine derivative of a ruthenium(II)-polypyridyl complex for chemodosimetric detection of nitrite ion in aqueous solution

2011 ◽  
Vol 372 (1) ◽  
pp. 115-119 ◽  
Author(s):  
Amrita Ghosh ◽  
Priyadip Das ◽  
Sukdeb Saha ◽  
Tanmay Banerjee ◽  
Harshad B. Bhatt ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Nitrite Ion ◽  
Polypyridyl Complex

scholarly journals Carbonyl Addition Reactions: Factors Affecting the Hydrate–Hemiacetal and Hemiacetal–Acetal Equilibrium Constants

1975 ◽  
Vol 53 (6) ◽  
pp. 898-906 ◽  
Author(s):  
J. Peter Guthrie
Keyword(s):  
Aqueous Solution ◽  
Carbonyl Compounds ◽  
Equilibrium Constants ◽  
Substituent Effects ◽  
Steric Effects ◽  
Addition Reactions ◽  
Free Energies ◽  
Electronic Effects ◽  
Factors Affecting ◽  
Analogous Formula

Equilibrium constants for hydrate–hemiacetal interconversion in aqueous solution at 25° have been measured for four fluorinated carbonyl compounds: compound, alcohol, K4 (M−1): CF3CHO, C2H5OH, 2.3; CF3COCH3, CH3OH, 1.0; CF3COPh, CH3OH, 3.5; CF3COCF3, CH3OH, 0.14. These values, combined with values from the literature, permit an examination of substituent effects upon the equilibrium constant for[Formula: see text]The free energy change for this process, corrected for symmetry and steric effects, follows the equation[Formula: see text]Thus electronic effects upon this equilibrium are generally small and in fact are often smaller than steric effects.This analysis permits and justifies the calculation of free energies of formation of [Formula: see text] compounds from the (more generally measurable) free energies of formation of the analogous [Formula: see text] compounds.

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