A simple theoretical approach to palladium extraction with s-decyl derivatives of dithizone using the semiempirical PM3 method

Conformational behaviour and racemization paths of the parent skeleton are discussed using a threedimensional Φ,Ψ-energy map calculated by the semiempirical PM3 method. To restrain the number of possible racemization paths, a less sophisticated approach based on the PM3 heat of formation - torsion angle Φ relationships has been used for 5-substituted title molecules; the role of non-planar enantiomeric transition states is postulated. Plausibility of the simple theoretical procedure has been tested using two phenyl derivatives of the title compounds for which experimental barriers to racemization are accessible.

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A theoretical approach to zwitterionic derivatives of 4-vinylpyridine

Polymer ◽

10.1016/0032-3861(89)90340-6 ◽

1989 ◽

Vol 30 (9) ◽

pp. 1747-1750 ◽

Cited By ~ 4

Author(s):

R. Salcedo ◽

J. Cardoso ◽

O. Manero ◽

V.M. Monroy ◽

J.L.V. Escobar ◽

...

Keyword(s):

Theoretical Approach ◽

Derivatives Of

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New possible ionic structures in Wittig reaction: Analysis of stability and rotation barriers by semiempirical PM3 method

International Journal of Quantum Chemistry ◽

10.1002/qua.21298 ◽

2007 ◽

Vol 107 (8) ◽

pp. 1782-1793 ◽

Cited By ~ 4

Author(s):

Maria Mracec ◽

Aurelia Pascariu ◽

Stefan Berger ◽

Mircea Mracec

Keyword(s):

Wittig Reaction ◽

Pm3 Method ◽

Analysis Of Stability ◽

Semiempirical Pm3 Method

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The Ability of the Semiempirical PM3 Method to Model Proton Transfer Reactions in Symmetric Hydrogen Bonded Systems

Journal of Molecular Modeling ◽

10.1007/s008940050008 ◽

1995 ◽

Vol 1 (2) ◽

pp. 68-78

Author(s):

Bernd Kallies ◽

Rolf Mitzner

Keyword(s):

Proton Transfer ◽

Transfer Reactions ◽

Pm3 Method ◽

Proton Transfer Reactions ◽

Hydrogen Bonded Systems ◽

Semiempirical Pm3 Method ◽

Hydrogen Bonded

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The Extension of the Theory to the Trivariate Linear Interpolation Function

Improved Signal and Image Interpolation in Biomedical Applications ◽

10.4018/978-1-60566-202-2.ch010 ◽

2009 ◽

pp. 180-187

Author(s):

Carlo Ciulla

Keyword(s):

Theoretical Approach ◽

Polynomial System ◽

Methodological Approach ◽

Linear Interpolation ◽

The Novel ◽

Interpolation Function ◽

First Order ◽

Sampling Locations ◽

Before And After ◽

Derivatives Of

The organization of this chapter is similar to that of Chapter VII where it was outlined the theoretical approach to the improvement of the bivariate linear interpolation function. The methodological approach calculates the Intensity-Curvature Functional on the basis of the two intensity-curvature terms calculated before and after interpolation. The roots of the polynomial system consisting of the three first order partial derivatives of the Intensity-Curvature Functional constitute the SRE. The formula that belongs to the unifying theory and that allows the calculation of the novel re-sampling locations for the trivariate linear interpolation function is in this chapter seen in equation (1). The novel re-sampling locations (xr0, yr0 , zr0) are obtained through equations (14), (15) and (16).

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