NLO properties of formyl-methoxy derivatives of 2.2paracyclophane containing the donor group in different positions

摘要

Formyl-methoxy derivatives of [2.2]paracyclophane (pCp) have been synthesized and studied by optical spectroscopy as well as the X-ray diffraction method. These molecules crystallize in acentric space groups. The efficiency of SHG ability of these compounds was measured by the powder technique at 1064 nm fundamental wavelength and average NLO susceptibility for some of them was found comparable with such well-known NLO crystal as NPP. The calculations of molecular and crystalline nonlinearities within density functional theory using M052X/6-31+G~* level of approximation were also conducted for the considered series of compounds.