Solid state properties of hydroxyurea: Optical absorption measurement and DFT calculations

Abstract

Hydroxyurea (HU) crystals were investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations combined with experimental optical absorption spectroscopy. The crystal properties were related to those of a single hydroxyurea molecule. Their electronic structures and optical response functions were obtained. The generalized gradient and local density approximations were employed and compared by including a dispersion correction scheme for obtaining an accurate description of the geometric and electronic structures of the HU crystal. A very good agreement between the optimized structures and those determined previously by X-ray diffraction, as well as between the computed optical-electronic properties and the optical absorption measurements, was obtained. The DFT calculated bandgap was of 5.03 eV, 0.30 eV less than the estimated experimental gap of 5.33 eV, while the use of the Δ-sol scheme to correct the bandgap predicted a value of 5.47 eV. For the molecule, the gap calculated using TD-DFT was 7.30 eV. The calculated optical absorption and complex dielectric functions are shown to be anisotropic with respect to the polarization state of the incident light.

Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

“…Silva and colleagues worked on hydroxyurea solid-state properties, optical absorption measurement, and DFT calculations; their electronic structures and optical absorption spectra were achieved. 11 Their findings demonstrated a high degree of agreement between the optimized structures and those previously identified by X-ray diffraction and between the computed optical−electronic properties and optical absorption experiments. The computed band gap of the DFT was 5.03 eV, which was 0.30 eV less than the estimated experimental gap of 5.33 eV.…”

“…The following studies have proven this situation using DFT in theoretical chemistry to find intermolecular/intramolecular interactions between the adsorbate and nanocage for efficient drug administration. Silva and colleagues worked on hydroxyurea solid-state properties, optical absorption measurement, and DFT calculations; their electronic structures and optical absorption spectra were achieved . Their findings demonstrated a high degree of agreement between the optimized structures and those previously identified by X-ray diffraction and between the computed optical–electronic properties and optical absorption experiments.…”

“…9 Hydroxyurea (HU) is also known as hydroxycarbamide, a monohydroxyl-substituted urea antimetabolite with high pharmacological activity, according to Nevitt et al 10 and Silva et al studies. 11 Hydroxyurea is a drug that is used to treat sickle cell disease, essential thrombocytopenia, chronic myelogenous leukemia, and cervical cancer. This drug's common side effects include bone marrow suppression, psychological difficulties, headaches, and shortness of breath; it also increases the risk of developing subsequent tumors.…”

“…Hydroxyurea (HU) is also known as hydroxycarbamide, a monohydroxyl-substituted urea antimetabolite with high pharmacological activity, according to Nevitt et al and Silva et al studies . Hydroxyurea is a drug that is used to treat sickle cell disease, essential thrombocytopenia, chronic myelogenous leukemia, and cervical cancer.…”

Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations

“…These studies unanimously point to E -HU as being the more stable conformer. It is also the one that is present in crystalline N -hydroxyurea [ 30 , 31 ]. Strong hydration of HU was indirectly suspected based on volumetric data on its aqueous solutions [ 32 ].…”