|
Publications
|
|
||
| |
||
|
||
| ||
|
|
"A Generalized Resonance Model for Substituted 1,4-Benzoquinones" M. NonellaJ. Phys. Chem. 103A, 1999, 7069-7075 Abstract: Resonance effects are known to affect vibrational spectra and electrochemical properties of substituted quinones. On the basis of the results of density functional calculations on several singly substituted 1,4-benzoquinones we propose an extended resonance model which can account for the most prominent substituent effects onto the force constants of carbon-carbon and carbon-oxygen bonds. The calculations show that the two proposed resonance mechanisms are closely coupled. This interplay of the two effects renders a quantitative prediction of force constants of substituted 1,4-benzoquinone difficult. We nevertheless can give some simple rules which in many cases can give a good estimate for expected force constant changes upon substitution of 1,4-benzoquinone. BMO authors (in alphabetic order): Marco Nonella |
mailto: webmaster
Letzte Änderung: 2016-09-14 13:34
-------------------------------------------
nav.inc[abfrage], query:Delete from kurzzeitstatistik where TS<"1713588733"
-------------------------------------------
ERRNO: 0
-------------------------------------------
RESULT:
-------------------------------------------
ABORTED
-------------------------------------------
-------------------------------------------
nav.inc[abfrage], query:INSERT INTO kurzzeitstatistik (Datei, Adresse, id, TS) VALUES ("", "18.227.114.125" , "902" , "1713589333 " )
-------------------------------------------
ERRNO: 0
-------------------------------------------
RESULT:
-------------------------------------------
ABORTED
-------------------------------------------
-------------------------------------------
nav.inc[abfrage], query:INSERT INTO statistik (Datei, Adresse, id, TS, Laufzeit) VALUES ("", "18.227.114.125" , "902" , "1713589333 ","" )
-------------------------------------------
ERRNO: 0
-------------------------------------------
RESULT:
-------------------------------------------
ABORTED
-------------------------------------------