Abstract
This work concerns a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the m-nitrophenol molecule (m-NPH) known for its interesting physical characteristics. The molecular experimental results have been obtained from a high-resolution X-ray diffraction study. Theoretical investigations were performed using the Density Functional Theory at B3LYP level of theory at 6-31G* in the Gaussian program. The multipolar model of Hansen and Coppens was used for the experimental electron charge density distribution around the molecule, while we used the DFT methods for the theoretical calculations. The electron charge density obtained in both methods allowed us to find out different molecular properties such us the electrostatic potential and the dipole moment, which were finally subject to a comparison leading to a good match obtained between both methods. The intramolecular charge transfer has also been confirmed by an HOMO-LUMO analysis.
Highlights
Experimental DetailsThe accurate electron density distribution and the electrostatic potential around the molecule (m-NPH) have been calculated from a high-resolution X-ray diffraction study [5]
Introduction mNitrophenol (m-NPH) occurs in two polymorphic forms: orthorhombic (P212121) and monoclinic (P21/n)
We have previously published an article about the high resolution X-ray diffraction and crystallographic study with a thermal motion analysis of the compound m-NPH [5]
Summary
The accurate electron density distribution and the electrostatic potential around the molecule (m-NPH) have been calculated from a high-resolution X-ray diffraction study [5]. The Hansen-Coppens multipole formalism [10], as implemented in the MOPRO least squares program [11] for multipole refinement, was used for both observed and theoretical structure factor fitting. This package is based on program of least square method using non spherical electron distribution around the atoms [12,13]. The rigid pseudo-atom model Hansen-Coppens is commonly used in analysis of the charge density distribution. The least-square refinements method allowed us to the accurately get the net atomic charge, the molecular dipole moment and the electrostatic potential around the molecule. We have described the electron density distribution in the crystal form
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