Abstract
AbstractEquimolar amounts of hexamethylenetetramine (HMT) and trans‐1,2‐cyclohexanedicarboxylic acid (CDA) formed a self‐assembled unit through a hydrogen bonding network. Room temperature single‐crystal diffraction studies and Fourier transform infrared (FTIR) spectroscopy of the system indicated adduct formation between HMT and CDA. The crystalline adduct sample exhibited appreciable macroscopic nonlinear optical (NLO) properties. Density functional theory (DFT) calculations, using the 6‐31G(d,p) basis set, have been performed to investigate the gas‐phase structure and IR frequencies. The dynamic NLO properties were calculated with the ZINDO/CV method, including solvent effects. Theoretical parameters (geometry and vibrational frequencies) predicted by the DFT method for the adduct are in good agreement with the experimental data. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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