Hydrogen-bond coordination in organic crystal structures: statistics, predictions and applications

Area of Science:

• Crystallography
• Computational Chemistry
• Materials Science

Background:

• Understanding hydrogen bonding is crucial for predicting crystal structures.
• Existing methods for predicting hydrogen bond arrangements are limited.

Purpose of the Study:

• To develop statistical models for predicting hydrogen bond formation in organic crystal structures.
• To define hydrogen bond coordination behavior for various atom types.
• To create a methodology for constructing hypothetical hydrogen bond arrangements.

Main Methods:

• Utilized the Cambridge Structural Database for organic structures.
• Derived statistical models based on observed hydrogen bond coordination.
• Defined coordination behavior for over 70 unique atom types.
• Developed a method to construct hypothetical hydrogen bond arrangements.

Main Results:

• Successfully modeled hydrogen bond coordination for numerous atom types.
• Developed a novel methodology for constructing hypothetical hydrogen bond arrangements.
• Demonstrated the utility of the method in assessing structural stability.
• Provided examples of its application to industrially relevant polymorphs, co-crystals, and hydrates.

Conclusions:

• The developed statistical models and methodology offer a promising approach to predict and assess hydrogen bonding in crystal structures.
• This work facilitates the understanding and prediction of structural stability, with potential applications in materials design and polymorphism studies.