ChemInform Abstract: STRAINED RING SYSTEMS. 16. SUBSTITUENT EFFECTS ON THE PKA VALUES OF CIS- AND TRANS-1,2-DIMETHYL-2-X-CYCLOPROPANE-1-CARBOXYLIC ACIDS AND RELATED BICYCLO(N.1.0)ALKANE-1-CARBOXYLIC ACIDS

1977 ◽  
Vol 8 (10) ◽  
pp. no-no
Author(s):  
R. N. MCDONALD ◽  
R. R. REITZ
Keyword(s):  
Carboxylic Acids ◽  
Substituent Effects ◽  
Pka Values ◽  
Ring Systems ◽  
Cis And Trans

Estimation of pKa values for carboxylic acids, alcohols, phenols and amines using changes in the relative Gibbs free energy

2012 ◽  
Vol 313 ◽  
pp. 148-155 ◽  
Author(s):  
Yue Zeng ◽  
Xianglan Chen ◽  
Dongbo Zhao ◽  
Haitao Li ◽  
Youyu Zhang ◽  
...  
Keyword(s):  
Free Energy ◽  
Carboxylic Acids ◽  
Gibbs Free Energy ◽  
Pka Values ◽  
Relative Gibbs Free Energy

Calculation of pKa values of carboxylic acids: Application to bilirubin

2010 ◽  
Vol 947 (1-3) ◽  
pp. 76-82 ◽  
Author(s):  
Rok Borštnar ◽  
Amrita Roy Choudhury ◽  
Jernej Stare ◽  
Marjana Novič ◽  
Janez Mavri
Keyword(s):  
Carboxylic Acids ◽  
Pka Values

Quantum mechanical based approaches for predicting pKa values of carboxylic acids: evaluating the performance of different strategies

RSC Advances ◽  
2016 ◽  
Vol 6 (113) ◽  
pp. 112057-112064 ◽  
Author(s):  
Aida Mariana Rebollar-Zepeda ◽  
Annia Galano
Keyword(s):  
Carboxylic Acids ◽  
Quantum Mechanical ◽  
Pka Values ◽  
Solvent Model

The FP method is recommended for estimating pKa values of carboxylic acids for which this information is still unknown, especially in combination with the PBE0 functional (MUE = 0.26) and the SMD solvent model.

scholarly journals Substituenteneinflüsse auf die 13C–NMR-chemischen Verschiebungen cis- und trans-konfigurierter Trimethincyanine / Substituent Effects on the 13C NMR Chemical Shifts of Trimethincyanines with cis and trans Configuration

1976 ◽  
Vol 31 (12) ◽  
pp. 1641-1645 ◽  
Author(s):  
Walter Grahn
Keyword(s):  
13C Nmr ◽  
Chemical Shifts ◽  
Substituent Effects ◽  
Electron Systems ◽  
Coupling Constant ◽  
Electronic Effects ◽  
Nmr Chemical Shifts ◽  
Monosubstituted Benzenes ◽  
Cis And Trans ◽  
C Nmr

The 13C NMR chemical shifts of fifteen 6 substituted 2,3-dihydro-1,4-diazepinium salts (cis trimethincyanines) (1) and twelve 2 substituted bis(dimethylamino)trimethinium salts (trans trimethincyanines) (2) have been determined. A comparison of the substituentinduced shifts (13C SCS) of 1 and 2 allows no distinction between steric and electronic effects. In the three 6 п-electron systems 1, 2 and monosubstituted benzenes the 13C SCS are similar for the substituent bearing carbon atoms. A surprisingly large 4JFCCNC coupling constant has been observed.

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