The piezoelectric properties of 2-methyl-4-nitroaniline crystals were explored qualitatively and quantitatively using an electrostatically embedded many-body expansion (EE-MB) scheme for the correlation energies of a system of monomers within the crystal. The results demonstrate that hydrogen bonding is an inherently piezoelectric interaction, deforming in response to the electrostatic environment. We obtain piezo-coefficients in excellent agreement with the experimental values. This approach reduces computational cost and reproduces the total Resolution of the Identity (RI)-M�ller-Plesset second order perturbation theory (RI-MP2) energy for the system to within 1.3x10-5%. Furthermore, the results suggest novel ways to self-assemble piezoelectric solids and that accurate treatment of hydrogen bonds requires precise electrostatic evaluation. Considering the ubiquity of hydrogen bonds across chemistry, materials, and biology, a new electromechanical view of these interactions is required.

Piezoelectric effects of applied electric fields on hydrogen-bond interactions: First-principles electronic structure investigation of weak electrostatic interactions

246th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.