Chemical Shift-Dependent Interaction Maps in Molecular Solids.

Area of Science:

• Solid-state chemistry
• Crystallography
• Computational chemistry

Background:

• NMR crystallography is key for determining molecular solid structures.
• Crystal structure prediction (CSP) protocols are computationally intensive, hindering polymorph exploration.
• Generating candidate crystal structures is a bottleneck in CSP.

Purpose of the Study:

• To develop a method for accelerating crystal structure prediction (CSP) protocols.
• To evaluate the likelihood of candidate crystal structures efficiently.
• To reduce the computational cost associated with CSP.

Main Methods:

• Constructing three-dimensional interaction maps from a database of crystal structures and experimental chemical shifts.
• Deriving maps directly from molecular structure and associated experimental chemical shifts.
• Utilizing these maps to identify structural constraints for CSP.

Main Results:

• Demonstrated the ability to identify structural constraints for accelerating CSP protocols.
• Showcased a method to evaluate candidate crystal structures without DFT computations.
• Developed 3D interaction maps as a novel tool for solid-state structure determination.

Conclusions:

• 3D interaction maps offer a computationally efficient approach to accelerate CSP.
• The developed method reduces the bottleneck in generating candidate crystal structures.
• This technique provides a viable alternative for evaluating crystal structure candidates.