Computational study of diazonaphthalene conformers

CHED 965

Rebecca L. Klug, klug3@marshall.edu and Rudolf Burcl, burcl@marshall.edu. Department of Chemistry, Marshall University, One John Marshall Drive, Huntington, WV 25755
Diazobenzene and its derivatives are molecules of interest in nanotechnology due to the ability to control the cis-trans transition. The movement the molecule displays makes it a candidate for use as a molecular engine or in information storage. This versatility is expanded with the substituted diazobenzenes that have several distinct conformers separated by possibly substantial energy barriers that allow for additional functionality in a nanodevice. We have studied conformers of diazonaphthalene by means of DFT calculations. We have located twelve minima (five distinct conformations) on the potential energy surface of diazonaphthalene with eight transition states between them. Properties of this class of molecules can be further modified by chemical substitution, offering opportunities for computer-aided design of nanodevices with custom-made functions.