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.
| Original language | English |
|---|---|
| Pages (from-to) | 9-13 |
| Number of pages | 5 |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 681 |
| Issue number | 1-3 |
| DOIs | |
| State | Published - 26 Jul 2004 |
Bibliographical note
Funding Information:This work is financially supported by King Fahd University of Petroleum and Minerals under the project number, SAB-2003/05.
Keywords
- 8-Amino-1-naphthol
- Excited state
- Hydrogen bond
- Intramolecular
- Proton transfer
- Solvent effect
ASJC Scopus subject areas
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry
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