DFT investigation of the electronic structure of amphetamines: effect of substituent on O and N chemical shielding and electric field gradient tensors

Ebrahimi, Zahra Fallah; Wilson, David J.

doi:10.1504/ijcbdd.2015.073669

Cited by 1 publication

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“…[9][10][11] Nowadays, DFT methods are comprehensively used in many areas of computational chemistry, such as geometry optimization, spectroscopic assignments, drug science, investigations on the kinetics and mechanism of the chemical reactions, etc. [12][13][14][15][16][17][18][19][20][21][22][23] To date, the geometry and crystal structure of halofuginone 306 KAZERI-SHANDIZ, BEYRAMABADI and MORSALI have not been determined and therefore, a comprehensive computational investigation on the properties of halofuginone is of major importance. In this work, the molecular geometry and tautomers of halofuginone were investigated using valuable DFT approaches.…”

Section: Introductionmentioning

confidence: 99%

Geometry, tautomerism and non-covalent interactions of the drug halofuginone with the carbon-nanotube and γ-Fe2O3 nanoparticles: A DFT study

Kazeri-shandiz

Beyramabadi

Morsali

2018

JSCS

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Halofuginone is a potential anti-malarial drug, which could exist as three possible tautomers. Herein, using density functional theory (DFT), and handling the solvent effects with the PCM model, the tautomerism of halofuginone was investigated. Intramolecular H-bonds play an important role in the stability of the tautomers. The conformer H1a is the most stable. Noncovalent interactions of the H1a conformer with the armchair (5,5) single-wall carbon nanotubes and γ-Fe 2 O 3 nanoparticles were explored in several manners. The most stable form of them was determined. The intermolecular H-bonds play a substantial role in the energy behavior of the interaction between γ-Fe 2 O 3 nanoparticles and halofuginone.

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