Conformational analysis of model compounds of non-ionic surfactants in aqueous solution: Raman spectroscopy and ab initio MO calculations

1994 ◽  
Vol 311 ◽  
pp. 205-210 ◽  
Author(s):  
Hiroshi Yoshida ◽  
Kazunori Takikawa ◽  
Ichiro Kaneko ◽  
Hiroatsu Matsuura
Keyword(s):  
Aqueous Solution ◽  
Raman Spectroscopy ◽  
Conformational Analysis ◽  
Ab Initio ◽  
Ionic Surfactants ◽  
Mo Calculations ◽  
Model Compounds ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

Conformational studies of n-propylamine by combined ab initio MO calculations and Raman spectroscopy

1988 ◽  
Vol 44 (7) ◽  
pp. 723-732 ◽  
Author(s):  
L.A.E.Batista de Carvalho ◽  
A.M.Amorim da Costa ◽  
Maria Leonor Duarte ◽  
J.J.C. Teixeira-Dias
Keyword(s):  
Raman Spectroscopy ◽  
Ab Initio ◽  
Mo Calculations ◽  
Conformational Studies ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

Quantum Chemical Investigations on Solvated NaCl Adducts

1984 ◽  
Vol 39 (4) ◽  
pp. 376-380
Author(s):  
Bernd M. Rode ◽  
Jumras P. Limtrakul
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo ◽  
Nucleation Size ◽  
Insight Into

Ab initio MO calculations on solvated NaCl adducts are presented. They provide insight into effects to be expected upon oligomerisation of NaCl in aqueous solution or, vice versa, during the last step of the dissolution/solvation process in water. Extrapolation of the data obtained predict the minimal nucleation size for the formation of NaCl crystals to be represented by a (NaCl)~100 aggregate.

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