Ab Initio Study of Proton Affinities of Three Crown Ethers

1996 ◽  
Vol 100 (18) ◽  
pp. 7367-7371 ◽  
Author(s):  
Hiroaki Wasada ◽  
Yuko Tsutsui ◽  
Shinichi Yamabe
Keyword(s):  
Ab Initio ◽  
Crown Ethers ◽  
Ab Initio Study ◽  
Proton Affinities

ChemInform Abstract: Ab initio Study of Proton Affinities of Three Crown Ethers

ChemInform ◽  
2010 ◽  
Vol 27 (34) ◽  
pp. no-no
Author(s):  
H. WASADA ◽  
Y. TSUTSUI ◽  
S. YAMABE
Keyword(s):  
Ab Initio ◽  
Crown Ethers ◽  
Ab Initio Study ◽  
Proton Affinities

Ab initio study of the configuration and protonation of thiocarbamic acid

1989 ◽  
Vol 54 (2) ◽  
pp. 297-302
Author(s):  
Milan Remko
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Intramolecular Hydrogen Bond ◽  
Electron Correlation ◽  
Ab Initio Study ◽  
Proton Affinities ◽  
Moller Plesset ◽  
Intramolecular Hydrogen ◽  
Very High ◽  
Atomic Populations

The ab initio SCF method was applied to a conformation study of thiocarbamic acid. The 3-21 G calculations revealed that the trans isomer with the O-H···S intramolecular hydrogen bond is more stable than the cis isomer. The calculated rotational barrier for the rotation about the central C-N bond is very high, 125.5 kJ mol-1; this value, however, decreased to 106.2 kJ mol-1 by electron correlation determined at the 2nd order Moller-Plesset perturbation level. Proton affinities for the protonation of the electronegative atoms in the acid increase in the order of the atoms N, O and S. Changes in the Mulliken gross atomic populations are examined in dependence on the configuration and protonation of the acid.

scholarly journals Optimized structures and proton affinities of fluorinated dimethyl ethers: an ab initio study

1997 ◽  
Vol 417 (3) ◽  
pp. 195-202 ◽  
Author(s):  
Victoria B. Orgel ◽  
David W. Ball ◽  
Michael J. Zehe
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Proton Affinities

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study
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