Using sanderson's principle to estimate global electronic properties and bond energies of hydrogen-bonded complexes

Soledad Gutiérrez-Oliva, Pablo Jaque, Alejandro Toro-Labbé

Resultado de la investigación: Article

42 Citas (Scopus)

Resumen

In this paper, we use Sanderson's geometric mean equalization principle for electronegativity (χ) to derive expressions for molecular hardness (η) and its derivative (γ) that are used to estimate the electronic properties of 14 molecules and bimolecular hydrogen-bonded complexes. Beyond the determination of electronic properties, it is shown that Sanderson's scheme can be very useful as a method for rationalizing chemical reactions when both N and v change. We have found that the conditions of maximum hardness and minimum polarizability complement the minimum energy criterion for stability of molecular aggregates. Finally, we propose a new scheme for obtaining molecular properties from the isolated fragments that produces results that are in excellent agreement with those determined through Sanderson's scheme.

Idioma originalEnglish
Páginas (desde-hasta)8955-8964
Número de páginas10
PublicaciónJournal of Physical Chemistry A
Volumen104
N.º39
DOI
EstadoPublished - 5 oct 2000

Huella dactilar

Electronic properties
Hydrogen
hardness
Hardness
Electronegativity
molecular properties
hydrogen
estimates
electronics
complement
Chemical reactions
chemical reactions
fragments
Derivatives
Molecules
energy
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Citar esto

Gutiérrez-Oliva, Soledad ; Jaque, Pablo ; Toro-Labbé, Alejandro. / Using sanderson's principle to estimate global electronic properties and bond energies of hydrogen-bonded complexes. En: Journal of Physical Chemistry A. 2000 ; Vol. 104, N.º 39. pp. 8955-8964.
@article{140fc7d9fe3c47c6bcb5869d3de44f20,
title = "Using sanderson's principle to estimate global electronic properties and bond energies of hydrogen-bonded complexes",
abstract = "In this paper, we use Sanderson's geometric mean equalization principle for electronegativity (χ) to derive expressions for molecular hardness (η) and its derivative (γ) that are used to estimate the electronic properties of 14 molecules and bimolecular hydrogen-bonded complexes. Beyond the determination of electronic properties, it is shown that Sanderson's scheme can be very useful as a method for rationalizing chemical reactions when both N and v change. We have found that the conditions of maximum hardness and minimum polarizability complement the minimum energy criterion for stability of molecular aggregates. Finally, we propose a new scheme for obtaining molecular properties from the isolated fragments that produces results that are in excellent agreement with those determined through Sanderson's scheme.",
author = "Soledad Guti{\'e}rrez-Oliva and Pablo Jaque and Alejandro Toro-Labb{\'e}",
year = "2000",
month = "10",
day = "5",
doi = "10.1021/jp000777e",
language = "English",
volume = "104",
pages = "8955--8964",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "39",

}

Using sanderson's principle to estimate global electronic properties and bond energies of hydrogen-bonded complexes. / Gutiérrez-Oliva, Soledad; Jaque, Pablo; Toro-Labbé, Alejandro.

En: Journal of Physical Chemistry A, Vol. 104, N.º 39, 05.10.2000, p. 8955-8964.

Resultado de la investigación: Article

TY - JOUR

T1 - Using sanderson's principle to estimate global electronic properties and bond energies of hydrogen-bonded complexes

AU - Gutiérrez-Oliva, Soledad

AU - Jaque, Pablo

AU - Toro-Labbé, Alejandro

PY - 2000/10/5

Y1 - 2000/10/5

N2 - In this paper, we use Sanderson's geometric mean equalization principle for electronegativity (χ) to derive expressions for molecular hardness (η) and its derivative (γ) that are used to estimate the electronic properties of 14 molecules and bimolecular hydrogen-bonded complexes. Beyond the determination of electronic properties, it is shown that Sanderson's scheme can be very useful as a method for rationalizing chemical reactions when both N and v change. We have found that the conditions of maximum hardness and minimum polarizability complement the minimum energy criterion for stability of molecular aggregates. Finally, we propose a new scheme for obtaining molecular properties from the isolated fragments that produces results that are in excellent agreement with those determined through Sanderson's scheme.

AB - In this paper, we use Sanderson's geometric mean equalization principle for electronegativity (χ) to derive expressions for molecular hardness (η) and its derivative (γ) that are used to estimate the electronic properties of 14 molecules and bimolecular hydrogen-bonded complexes. Beyond the determination of electronic properties, it is shown that Sanderson's scheme can be very useful as a method for rationalizing chemical reactions when both N and v change. We have found that the conditions of maximum hardness and minimum polarizability complement the minimum energy criterion for stability of molecular aggregates. Finally, we propose a new scheme for obtaining molecular properties from the isolated fragments that produces results that are in excellent agreement with those determined through Sanderson's scheme.

UR - http://www.scopus.com/inward/record.url?scp=0038795357&partnerID=8YFLogxK

U2 - 10.1021/jp000777e

DO - 10.1021/jp000777e

M3 - Article

AN - SCOPUS:0038795357

VL - 104

SP - 8955

EP - 8964

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 39

ER -