Scaled Quantum Chemical Studies of the Molecular Structure and Vibrational Spectra of Minoxidil
August 2014
in “
Spectroscopy Letters
”
minoxidil Fourier Transform Infrared FT-IR Raman spectroscopy density functional theory DFT vibrational wavenumbers UV-Visible spectra molecular orbital compositions reactivity descriptors thermodynamic properties nucleophilic attacks electrophilic attacks electronic transitions chemical bonding Rogaine
TLDR The analysis shows where minoxidil's atoms are likely to react and describes its electronic transitions and behavior with temperature changes.
The document details a quantum chemical analysis of minoxidil, focusing on its molecular structure and vibrational spectra. The researchers used Fourier Transform Infrared (FT-IR) and Raman spectroscopy, along with density functional theory (DFT) calculations, to compare experimental and theoretical vibrational wavenumbers, finding good agreement. They also examined electronic properties through UV-Visible spectra and calculated molecular orbital compositions, global and local reactivity descriptors, and thermodynamic properties. The study concluded that minoxidil's O15 atom is likely to undergo nucleophilic attacks, while H19 and H20 atoms are susceptible to electrophilic attacks, and provided insights into the compound's electronic transitions, chemical bonding, and behavior at different temperatures. The document does not involve a clinical study or the number of people, as it is a chemical analysis.
