Structure and electron density distribution of the nitrate ion and urea molecule upon protonation
Identifieur interne : 001F68 ( Main/Exploration ); précédent : 001F67; suivant : 001F69Structure and electron density distribution of the nitrate ion and urea molecule upon protonation
Auteurs : Guus J. M. Velders [Pays-Bas] ; Dirk Feil [Pays-Bas]Source :
- Theoretica chimica acta [ 0040-5744 ] ; 1992-11-01.
English descriptors
- KwdEn :
- Teeft :
- Atomic charges, Bader, Basis functions, Bene, Bond angle, Bond angles, Bond length, Bond lengths, Bond path angles, Carbon atom, Charge analysis, Charge density, Charge partitioning method, Charge redistribution, Chem, Chem phys, Critical point, Critical points, Crystal structures, Crystallographic data, Electron density, Electron density distribution, Electron density distributions, Electron pairs, Electrophilic, Electrophilic attack, Feil, Feil table, Fragment, Geometrical, Geometrical bonds, Geometrical parameters, Hirshfeld, Hydrogen atom, Intermolecular interactions, Laplacian, Metal atom, Molecular fragment, Molecular geometries, Molecular geometry, Molecular plane, Molecule, N2co, N2co fragments, Nitrate, Nitrate molecule, Nitrogen atoms, Oxygen atom, Oxygen atoms, Partitioning, Phys, Phys chem, Point charge, Positive charge, Protonation, Quantum chemical calculations, Redistribution, Scatter diagram, Small values, Structural parameters, Urea, Urea molecule, Velders.
Abstract
Summary: The changes in the structure and electron density distribution of the nitrate ion and urea molecule upon the presence of a point charge are discussed. Analyses of the Cambridge Structural Database are performed as well as Hartree-Fock calculations on the appropriate molecules in the presence of a point charge. The Hartree-Fock calculations confirm the correlations in structural parameters found in the database. A charge analysis of the molecules explains part of the structural changes caused by the presence of the point charge. The electrostatic potential and Laplacian of the electron density distribution explain the position of the point charge relative to the molecules.
Url:
DOI: 10.1007/BF01113208
Affiliations:
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Analyses of the Cambridge Structural Database are performed as well as Hartree-Fock calculations on the appropriate molecules in the presence of a point charge. The Hartree-Fock calculations confirm the correlations in structural parameters found in the database. A charge analysis of the molecules explains part of the structural changes caused by the presence of the point charge. The electrostatic potential and Laplacian of the electron density distribution explain the position of the point charge relative to the molecules.</div></front></TEI><affiliations><list><country><li>Pays-Bas</li></country><region><li>Overijssel</li></region><settlement><li>Enschede</li></settlement><orgName><li>Université de Twente</li></orgName></list><tree><country name="Pays-Bas"><region name="Overijssel"><name sortKey="Velders, Guus J M" sort="Velders, Guus J M" uniqKey="Velders G" first="Guus J. M." last="Velders">Guus J. M. Velders</name></region><name sortKey="Feil, Dirk" sort="Feil, Dirk" uniqKey="Feil D" first="Dirk" last="Feil">Dirk Feil</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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