Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Quantum chemical descriptors for Uvaol, Betulinaldehyde, and d-Allose obtained in aqueous phase.
| Parameters | Uvaol | Betulinaldehyde | d-Allose |
|---|---|---|---|
| EHOMO (eV) | −6.0949 | −6.6873 | −7.1510 |
| ELUMO (eV) | −0.8305 | −0.9293 | −0.9911 |
| ΔEgap (eV) | 5.2644 | 7.6166 | 8.1421 |
| η (eV) | 2.6322 | 3.8083 | 4.0711 |
| σ (eV−1) | 0.3799 | 0.2626 | 0.2456 |
| χ (eV) | 3.4627 | 2.8790 | 3.0800 |
| ΔN110 | 0.2578 | 0.2548 | 0.2137 |
| μ (D) | 3.6619 | 4.5603 | 4.4922 |
