Liner and nonlinear optical properties and crystal structures of aliphatic amine nitrimines – an experimental and theoretical study

The paper deals with experimental and theoretical crystallographic, optical, and non-linear optical properties of substituted nitrimines and carbamates of aliphatic amines as prospective templates for technological application to organic photonics technologies. There are studied crystals of (2-piperazin-1-yl-ethyl)-nitrimine dihydrate (1), 3,3,5-trimethyl-5-((nitroamino)methyl)cyclohexanaminium hydroxide (2), and (2-piperazin-1-yl-ethyl)-carbamic acid dihydrate (3), respectively. Crystals (1) and (3) are first reported to the literature, herein. Crystals of (1) and (2) exhibit optical transparency within 190–1100 nm. There is utilizes high resolution single crystal X-ray diffraction, high accuracy quantum chemical methods for an in-depth understanding of the relation among molecular and crystal structures, crystallographic packing, symmetry, linear optical and nonlinear optical properties detailing on dynamics electric dipole moment and first dipole hyperpolarizability toward temperature and polarity of the medium. There are utilized electronic and Fourier transform infrared vibration spectroscopy, as well.