Theoretical study of the excited-state proton-transfer threshold in 1-naphthol-ammonia complexes

To help resolve the controversy about the number of ammonia molecules neede d to achieve excited-state proton transfer in l-naphthol-ammonia complexes in the vapour phase, we report the results of ab initio calculations on the structure and energy of complexes with three and four ammonias. Our result s indicate that at least four ammonias are needed to produce a stable excit ed ammonium naphtholate conformer. (C) 2000 Elsevier Science B.V. All right s reserved.