Theoretical and experimental electrostatic potential around the m-nitrophenol molecule.
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.
Laboratoire LTPS, Faculté des Sciences et de la Technologie, Université de Mostaganem, 27000-Mostaganem, Algeria. mokadrissi@gmail.com.
Mokhtaria
M
Drissi
Laboratoire LTPS, Faculté des Sciences et de la Technologie, Université de Mostaganem, 27000-Mostaganem, Algeria. nadia1lotus@yahoo.fr.
Nadia
N
Benhalima
Laboratoire LTPS, Faculté des Sciences et de la Technologie, Université de Mostaganem, 27000-Mostaganem, Algeria. youmeg@hotmail.fr.
Youcef
Y
Megrouss
Laboratoire LTPS, Faculté des Sciences et de la Technologie, Université de Mostaganem, 27000-Mostaganem, Algeria. rahmani_ra63@yahoo.fr.
Rahmani
R
Rachida
Laboratoire LTPS, Faculté des Sciences et de la Technologie, Université de Mostaganem, 27000-Mostaganem, Algeria. aek_chouaih@yahoo.fr.
Abdelkader
A
Chouaih
Laboratoire LTPS, Faculté des Sciences et de la Technologie, Université de Mostaganem, 27000-Mostaganem, Algeria. Fodil_hamzaoui@yahoo.fr.
Fodil
F
Hamzaoui
D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D009596:Nitrophenols / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014961:X-Ray Diffraction
D009596:Nitrophenols; C049017:3-nitrophenol