Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 10, Issue 11, Pages 4862-4872Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct500749h
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Funding
- National Science Foundation [CHE-1362465]
- Direct For Mathematical & Physical Scien [1362465] Funding Source: National Science Foundation
- Division Of Chemistry [1362465] Funding Source: National Science Foundation
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First-principles chemical shielding tensor predictions play a critical role in studying molecular crystal structures using nuclear magnetic resonance. Fragment-based electronic structure methods have dramatically improved the ability to model molecular crystal structures and energetics using high-level electronic structure methods. Here, a many-body expansion fragment approach is applied to the calculation of chemical shielding tensors in molecular crystals. First, the impact of truncating the many-body expansion at different orders and the role of electrostatic embedding are examined on a series of molecular clusters extracted from molecular crystals. Second, the ability of these techniques to assign three polymorphic forms of the drug sulfanilamide to the corresponding experimental C-13 spectra is assessed. This challenging example requires discriminating among spectra whose C-13 chemical shifts differ by only a few parts per million (ppm) across the different polymorphs. Fragment-based PBE0/6-311+G(2d,p) level chemical shielding predictions correctly assign these three polymorphs and reproduce the sulfanilamide experimental C-13 chemical shifts with 1 ppm accuracy. The results demonstrate that fragment approaches are competitive with the widely used gauge-invariant projector augmented wave (GIPAW) periodic density functional theory calculations.
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