Abstract
Geometry and structure of 8-amino-1-naphthol (8-AN) has been studied theoretically in the ground and excited states and in solvents. Ground state calculations were carried out at DFT/6-31G* and the excited state geometries were calculated at RCIS/3-21G* level of theory. The molecule is found to exist in two forms, the
cis (where the –OH group is directed towards the amino nitrogen) and the
trans forms with the
cis to be the most stable structure. Evidence for an intramolecular hydrogen bonding is found. Calculations on solvent effect further support the presence of intramolecular hydrogen bonding and showed the possibility of proton transfer via the assistance of solvent molecule.