NDLI: Empirically Augmented Density Functional Theory for Predicting Lattice Energies of Aspirin, Acetaminophen Polymorphs, and Ibuprofen Homochiral and Racemic Crystals

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Empirically Augmented Density Functional Theory for Predicting Lattice Energies of Aspirin, Acetaminophen Polymorphs, and Ibuprofen Homochiral and Racemic Crystals

Content Provider	Springer Nature Link
Author	Li, Tonglei Feng, Shaoxin
Copyright Year	2006
Abstract	Lattice energies of drug crystals are closely associated with many important physicochemical properties including polymorphism of the crystals. Current quantum mechanical methods that can be applied to calculate the lattice energy of most drug crystals are not capable of fully considering the van der Waals interaction energy, a dominant component in the lattice energy. Herein, we report the results of using empirically augmented quantum mechanical methods for predicting the lattice energies of selected drug crystals.Long-range van der Waals energies were evaluated by atom–atom pairwise C $_{ 6 }$ R $^{−6 }$ functions that were damped at short interatomic distance where interatomic interactions could be better evaluated by density functional theory (DFT). The atomic C $_{ 6 }$ coefficients were taken from literature, and three damping functions were tested. For the quantum mechanical calculations, different basis sets were tested with aspirin as the model system. Basis set superposition error (BSSE) was considered. In addition to aspirin, acetaminophen Form I and Form II, and s(+)- and (±)-ibuprofen were calculated and the results were compared to experimental values. Experimentally determined single crystal structures were optimized prior to both empirical and DFT energy calculations.Lattice energies calculated by the empirically augmented quantum mechanical methods are in very good agreement with experimental values, suggesting the approach is acceptable. The results also indicate that the long-range van der Waals or dispersion energy is a significant part of the lattice energy, which cannot be accurately estimated by the DFT methods alone.Due to the empirical nature for estimating the dispersion energy, choosing the right empirical parameters is crucial. The methods and parameters tested seem to be able to produce reliable values of lattice energies of the drug crystals.
Starting Page	2326
Ending Page	2332
Page Count	7
File Format	PDF
ISSN	07248741
Journal	Pharmaceutical Research
Volume Number	23
Issue Number	10
e-ISSN	1573904X
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2006-08-23
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	acetaminophen aspirin density function theory dispersion energy ibuprofen lattice energy organic crystal polymorphism van der Waals interaction Biomedical Engineering Medical Law Biochemistry Pharmacy Pharmacology/Toxicology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology Molecular Medicine Pharmacology (medical) Biotechnology Pharmaceutical Science

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