First-Principles Determination of the Absolute Hydration Free Energy of the Hydroxide Ion†

2002 ◽  
Vol 106 (42) ◽  
pp. 9737-9744 ◽  
Author(s):  
Chang-Guo Zhan ◽  
David A. Dixon
Keyword(s):  
Free Energy ◽  
First Principles ◽  
Hydration Free Energy ◽  
Hydroxide Ion ◽  
The Absolute

Determination of the absolute solvation free energy and enthalpy of the proton in solutions

2021 ◽  
Vol 322 ◽  
pp. 114919
Author(s):  
Alhadji Malloum ◽  
Jean Jules Fifen ◽  
Jeanet Conradie
Keyword(s):  
Free Energy ◽  
Solvation Free Energy ◽  
The Absolute

Atropisomerism of 2,2'-Binaphthalenes

2000 ◽  
Vol 53 (12) ◽  
pp. 925 ◽  
Author(s):  
Robert W. Baker ◽  
Zinka Brkic ◽  
Melvyn V. Sargent ◽  
Brian W. Skelton ◽  
Allan H. White
Keyword(s):  
Free Energy ◽  
Crystal Structures ◽  
Internal Rotation ◽  
Energy Barriers ◽  
X Ray ◽  
The Absolute ◽  
Barriers To Internal Rotation

The synthesis of diastereo-enriched substituted (4S)-4-isopropyl-2-(2,2′-binaphthalen-1-yl)-4,5-dihydrooxazoles from substituted 2-naphthalenylmagnesium bromides and (4S)-4-isopropyl-2-(2-methoxynaphthalen-1-yl)-4,5-dihydrooxazole (4) and (4S)-4-isopropyl-2-(2,3-dimethoxynaphthalen-1-yl)-4,5-dihydrooxazole (5) is described. The product oxazolines were converted into a number of derivatives and the free energy barriers to internal rotation of several of these derivatives were determined. The determination of the X-ray crystal structures and the c.d. spectra of (S,1S)-N-[2-hydroxy-1-(isopropyl)ethyl]-3-methoxy-1′,N-dimethyl-2,2′-binaphthalene-1-carboxamide (22) and (R,4S)-4-isopropyl-3-methyl-2-(1′,2′,4′-trimethyl-2,2′-binaphthalen-1-yl)-4,5-dihydrooxazolium iodide (38) allowed the assignment of the absolute configurations of all the synthetic 2,2′-binaphthalenes by comparison of their c.d. spectra with those of compounds (22) and (38).

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