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POR Approximation in QSAR/QSPR Theory
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POR Approximation in QSAR/QSPR Theory

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry, Theoretical and Computational Chemistry".

Deadline for manuscript submissions: closed (30 June 2006) | Viewed by 21949

Special Issue Editor

Prof. Dr. Eduardo A. Castro

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Guest Editor
INIFTA, Suc.4, C.C. 16, La Plata 1900, Buenos Aires, Argentinia
Interests: QSAR/QSPR theory; molecular electronic structure; scientific education; scientific and technological research management and organization; scientific communication; the relationship between science and humanities; mathematical and physics and mathematics
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Published Papers (2 papers)

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Research

17 pages, 139 KiB  
Article
Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR)
by Teodora Ivanciuc, Ovidiu Ivanciuc and Douglas J. Klein
Int. J. Mol. Sci. 2006, 7(9), 358-374; https://doi.org/10.3390/i7090358 - 28 Sep 2006
Cited by 32 | Viewed by 10179
Abstract
Due to their widespread use in bactericides, insecticides, herbicides, andfungicides, chlorophenols represent an important source of soil contaminants. Theenvironmental fate of these chemicals depends on their physico-chemical properties. In theabsence of experimental values for these physico-chemical properties, one can use predictedvalues computed with [...] Read more.
Due to their widespread use in bactericides, insecticides, herbicides, andfungicides, chlorophenols represent an important source of soil contaminants. Theenvironmental fate of these chemicals depends on their physico-chemical properties. In theabsence of experimental values for these physico-chemical properties, one can use predictedvalues computed with quantitative structure-property relationships (QSPR). As analternative to correlations to molecular structure we have studied the super-structure of areaction network, thereby developing three new QSSPR models (poset-average, cluster-expansion, and splinoid poset) that can be applied to chemical compounds which can behierarchically ordered into a reaction network. In the present work we illustrate these posetQSSPR models for the correlation of the octanol/water partition coefficient (log Kow) and thesoil sorption coefficient (log KOC) of chlorophenols. Excellent results are obtained for allQSSPR poset models to yield: log Kow, r = 0.991, s = 0.107, with the cluster-expansionQSSPR; and log KOC, r = 0.938, s = 0.259, with the spline QSSPR. Thus, the poset QSSPRmodels predict environmentally important properties of chlorophenols. Full article
(This article belongs to the Special Issue POR Approximation in QSAR/QSPR Theory)
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31 pages, 194 KiB  
Article
A Quest for the Origin of Barrier to the Internal Rotation ofHydrogen Peroxide (H2O2) and Fluorine Peroxide (F2O2)
by Dulal C. Ghosh
Int. J. Mol. Sci. 2006, 7(8), 289-319; https://doi.org/10.3390/i7080289 - 25 Aug 2006
Cited by 9 | Viewed by 11324
Abstract
In order to understand the structure-property relationship, SPR, an energy-partitioning quest for the origin of the barrier to the internal rotation of two iso-structuralmolecules, hydrogen peroxide, H2O2, and fluorine peroxide, F2O2 is performed. Thehydrogen peroxide is [...] Read more.
In order to understand the structure-property relationship, SPR, an energy-partitioning quest for the origin of the barrier to the internal rotation of two iso-structuralmolecules, hydrogen peroxide, H2O2, and fluorine peroxide, F2O2 is performed. Thehydrogen peroxide is an important bio-oxidative compound generated in the body cells tofight infections and is an essential ingredient of our immune system. The fluorine peroxideis its analogue. We have tried to discern the interactions and energetic effects that entail thenonplanar skew conformation as the equilibrium shape of the molecules. The physicalprocess of the dynamics of internal rotation initiates the isomerization reaction and generatesinfinite number of conformations. The decomposed energy components faithfully display thephysical process of skewing and eclipsing as a function of torsional angles and hence aregood descriptors of the process of isomerization reaction of hydrogen peroxide (H2O2) anddioxygen difluoride (F2O2) associated with the dynamics of internal rotation. It is observedthat the one-center, two-center bonded and nonbonded interaction terms are sharply dividedin two groups. One group of interactions hinders the skewing and favours planar cis/transforms while the other group favours skewing and prefers the gauche conformation of themolecule. The principal energetic effect forcing the molecules into the nonplanar gaucheform is the variation “O–O’ bond energy with torsion in both the molecules. It isdemonstrated that the barrier is not a regional effect rather it is made by the conjoint actionof all one- and two-center bonding and nonbonding interactions comprising the entireframework of the molecule. The present study claims to reveal one amazing feature of non-bonded interactions. Computed results of nonbonding interactions demonstrate that thenature of interaction between two formally positively charged non-bonding H atoms (Hδ+ ----Hδ+ ) is not always repulsive and it is attractive as well; the nature of the non-bondinginteraction between formally negatively charged atom (‘O’) and formally positively charged(‘H’) atom, (Oδ−----Hδ+ ), is not always attractive but repulsive too; it is also demonstrated that the nature of the nonbonding interaction between strongly electronegative atoms, ( Fδ−-- --Fδ−), is not always repulsive and it may be attractive as well. Full article
(This article belongs to the Special Issue POR Approximation in QSAR/QSPR Theory)
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