Prediction of Physico-Chemical Properties for
Polycyclic Aromatic Hydrocarbons Based on Electronic
Characteristics of Molecules
Volume 4 - Issue 2
Mikhail Yu Dolomatov1,2*, Nataliya H Paymurzina1 and Ella A Kovaleva1
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- 1Ufa State Petroleum Technological University, Russia
- 2Institute of Physics and Technology of Bashkir State University, Russia
*Corresponding author:
Mikhail Yu Dolomatov, Ufa State Petroleum Technological University, Ufa, Bashkortostan Republic, Russia
Received: August 08, 2019; Published: August 29, 2019
DOI: 10.32474/AOICS.2019.04.000184
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Abstract
QSPR models have been developed to predict of polycyclic aromatic hydrocarbons (PAHs) based on quantum chemical and
integral spectroscopic descriptors. The first ionization potentials calculated from the energies of the highest occupied molecular
orbital (HOMO), relative autocorrelation empirical parameters and the total number of electrons of non-ionized molecules were
used as quantum chemical descriptors. Ionization potentials, electron affinities, boiling points, molecular masses, saturation vapor
pressure of PAHs were studied as physical-chemical properties. Ionization potentials and electron affinities (IPs and EAs) are
calculated by the use of density functional theory (DFT). The predictive power of resulting model is demonstrated by testing it on
unseen data that were not used during model generation. The obtained models make it possible to estimate physical and chemical
properties with sufficient accuracy for practical applications.
Keywords: PAHs; QSPR; Integral spectroscopic descriptors; Ionization potential; Electron affinity; Boiling point; Saturation vapor
pressure
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