Theoretical study of the proton affinities of 2-, 3-, and 4-monosubstituted pyridines in the gas phase by means of MINDO/3, MNDO, and AM1

1989 ◽  
Vol 10 (4) ◽  
pp. 449-467 ◽  
Author(s):  
R. Voets ◽  
J.-P. François ◽  
J. M. L. Martin ◽  
J. Mullens ◽  
J. Yperman ◽  
...  
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Proton Affinities

Theoretical study of the proton affinities of 2-, 3-, and 4-monosubstituted phenolate ions in the gas phase by means of MINDO/3, MNDO, and AM1

1990 ◽  
Vol 11 (3) ◽  
pp. 269-290 ◽  
Author(s):  
R. Voets ◽  
J.-P. Fra?ois ◽  
J. M. L. Martin ◽  
J. Mullens ◽  
J. Yperman ◽  
...  
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Proton Affinities

A theoretical study of the gas phase (proton affinity) and aqueous (pKa) basicity of a series of 150 pyrazoles

2015 ◽  
Vol 39 (4) ◽  
pp. 2861-2871 ◽  
Author(s):  
Marta Marín-Luna ◽  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Gas Phase ◽  
Proton Affinity ◽  
Theoretical Study ◽  
Proton Affinities ◽  
Aqueous Pka

Experimental proton affinities and pKas covering a range of 208 kJ mol−1 and 10.3 pKa units, respectively, have been analyzed theoretically.

scholarly journals Theoretical study of the energetics of carboxylic O–H bond cleavage in the para- and meta-substituted benzoic acid derivatives

2015 ◽  
Vol 8 (1) ◽  
pp. 70-77 ◽  
Author(s):  
Peter Škorňa ◽  
Adam Vagánek ◽  
Peter Poliak ◽  
Erik Klein
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Bond Cleavage ◽  
Computational Method ◽  
Benzoic Acids ◽  
Proton Affinities ◽  
Benzoic Acid Derivatives ◽  
Hammett Constants ◽  
Carboxylate Anions ◽  
Substituted Benzoic Acids

Abstract Gas phase bond dissociation enthalpies (BDE) of para- and meta-substituted benzoic acids and proton affinities (PA) of their carboxylate anions were investigated using the B3LYP/6-311++G** method for 15 substituents with various electron-donating and electron-withdrawing effects. The employed computational method provided BDE and PA values in fair agreement with experimental data. The substituent effect on BDEs and PAs was analyzed in terms of Hammett constants. Found dependences exhibit satisfactory linearity and enable quick estimation of BDEs and PAs from the Hammett constants.

Photoelectron Spectroscopy and Theoretical Study of AlnC5-/0 (n = 1-5) clusters: Structural Evolution, Relative Stability of Star-Like Cluster, and Planar Tetracoordinate Carbon Structure

2021 ◽  
Author(s):  
Chao-Jiang Zhang ◽  
Peng Wang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Weijun Zheng
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Theoretical Study ◽  
Structural Evolution ◽  
Carbon Structure ◽  
Anion Photoelectron Spectroscopy

The AlnC5- (n = 1-5) clusters were detected in the gas-phase and were investigated by mass-selected anion photoelectron spectroscopy. The structures of AlnC5-/0 (n = 1-5) were explored by theoretical...

Theoretical study of the mechanisms for the homogenous gas-phase elimination kinetics of some 2-hydroxynitroalkanes

2006 ◽  
Vol 19 (12) ◽  
pp. 836-840 ◽  
Author(s):  
Rafael Añez ◽  
Rodolfo Izquierdo ◽  
Alba Vidal ◽  
Tania Cordova ◽  
Aníbal Sierraalta ◽  
...  
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Elimination Kinetics ◽  
Kinetics Of ◽  
Phase Elimination
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