The structure and nonlinear optical properties of the HMT-CDA 1:1 adduct: Experimental and DFT approach

ORGN 715

Ramaiyer Venkatraman, ramaiyer.venkatraman@jsums.edu and Paresh Ray, paresh.c.ray@ccaix.jsums.edu. Chemistry, Jackson State University, 1400 JR Lynch Street, Jackson, MS 39217
Equimolar 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 FTIR spectroscopy of the system indicated adduct formation between HMT and CDA. Crystalline adduct sample exhibited appreciable macroscopic NLO properties. Ab-initio Density Functional Theoritical (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 DFT method for the adduct are in good agreement with the experimental data.
 

Asymmetric Reactions, Molecular Recognition, Self Assembly, Bioorganic Chemistry, Process R&D
8:00 PM-10:00 PM, Wednesday, 16 March 2005 Convention Center -- Hall D, Poster

Division of Organic Chemistry

The 229th ACS National Meeting, in San Diego, CA, March 13-17, 2005