Theoretical study on effect of bromination on molecular properties of hypocrelin

Authors
Yi, PG Yu, QS Shang, ZC Lin, RS
Citation
Pg. Yi et al., Theoretical study on effect of bromination on molecular properties of hypocrelin, CHEM J CH U, 22(4), 2001, pp. 626-629
Citations number
12
Categorie Soggetti
Chemistry
Journal title
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN journal
02510790 → ACNP
Volume
22
Issue
4
Year of publication
2001
Pages
626 - 629
Database
ISI
SICI code
0251-0790(200104)22:4<626:TSOEOB>2.0.ZU;2-U
Abstract
AM1 method has been used to calculate the molecular properties of hypocrell in At hypocrellin B and their substituted bromine derivatives, such as the heat of formation, HOMO or LUMO energy levels, intramolecular hydrogen bond and dipole moment. The effect of bromination on the properties of hypocrel lin molecules has also been discussed.