Evaluation of hydrogen-bonding distance in organic nonlinear optical crystals for high-output terahertz-wave generation

The crystal structure of deuterated 4-dimethylamino-N-methyl-4-stilbazolium tosylate (DAST-d26) was obtained by powder X-ray and neutron diffraction measurements. The scattering length density distributions of deuterium atoms were successfully obtained from neutron diffraction data using the maximum-entropy method. From the density distributions, we estimated the hydrogen-bonding distances, which contribute significantly to the vibrational modes of DAST at 1 THz. Inhibition of these hydrogen bonds could allow the development of new nonlinear optical materials with low THz absorption.