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Electronegativity of the OMO-UMO quantum molecular states as fingerprint descriptors in the study of self-assembling of the aminoacid - magnetite nanoparticles

C. I. LEPADATU1, D. C. CULITA1, L. PATRON1,*

Affiliation

  1. Institute of Physical Chemistry “Ilie Murgulescu”, Splaiul Independentei 202, 060021 Bucharest, Romania

Abstract

The assembly and the size of the hard core – shell nanoparticles are studied using QSAR procedures and namely the statistical correlation {Descriptors} – {Property}. The electronegativity Xi of the HOMO/LUMO quantum states defined as the contribution of the atoms in molecule Χi = Σj C 2ij χj(Qj), where χj(Qj) represents the electronegativity of the atoms in molecule, Qj their electrical charges and C 2ij the contribution of “j” atom, has been proved as being an appropriate tool to identify those atoms which mainly participate in the assembly of the molecules in the shell. For aminoacids (aspartic acid, glutamic acid, proline, tryptophan and arginine), it has been shown that the additional binding of the nitrogen atoms with the Fe ions at the edge of the core seems to influence the arrangement of the molecules in the shell and hence the size and shape as well as the contribution of the oxygen atoms to the saturation magnetism of the nanoparticles..

Keywords

QSAR, HOMO/UMO electronegativity, Aminoacid - magnetite nanoparticle.

Citation

C. I. LEPADATU, D. C. CULITA, L. PATRON, Electronegativity of the OMO-UMO quantum molecular states as fingerprint descriptors in the study of self-assembling of the aminoacid - magnetite nanoparticles, Optoelectronics and Advanced Materials - Rapid Communications, 4, 2, February 2010, pp.160-164 (2010).

Submitted at: Oct. 30, 2009

Accepted at: Feb. 2, 2010