A STUDY OF THE ELECTROSTATIC POTENTIAL IN

8-HYDROXY-4-METHOXY-1-NAPHTHALDEHYDE BENZOATE C. J. Crasto, E. D. Stevens and P. Politzer Department of Chemistry, University of New Orleans, New Orleans, LA.

Experimental and theoretical electrostatic potentials in the molecule C₁₉H_l4O₄, 8-hydroxy-4-methoxy- 1-naphthaldehyde,benzoate were determined from x-ray diffraction experiments and ab initio SCF molecular orbital calculations. A multipole model upto hexadecapoles was used to fit the x-ray data collected at 110K using Mo K[[alpha]] radiation. The electrostatic potential thus determined was compared to the electrostatic potential calculated from a single point density matrix determined at the Hartree Fock 6-31G* level. Surface plots of electrostatic potential plotted over isosurfaces of electron density aid in the study of the leaning effect observed in 1,8 disubstituted naphthalenes. This study demonstrates the effects of intramolecular interactions on the overall reactivity of the molecule.