|
Accession number;04A0436002
|
| Title;Theoretical Study on The Spin Transition in Cyclobutadiene: 2 Substituent Effect |
| Author;
KONDO MASAKAZU
(Kyushu Univ., JPN)
SHIOTA YOSHIHITO
(Kyushu Univ., JPN)
YOSHIZAWA KAZUNARI
(Kyushu Univ., JPN)
|
Journal Title;Nippon Kagakkai Koen Yokoshu
|
Journal Code:S0493A
|
ISSN:0285-7626
|
|
VOL.84th;NO.1;PAGE.6(2004)
|
| Figure&Table&Reference;REF.1 |
| Pub. Country;Japan |
| Language;Japanese |
| Abstract;We have investigated substituent effects on the singlet-triplet spin transitions in cyclobutadiene using a density functional theory and the CASSCF methods. The following results are obtained: (i) methyl groups lower the crossing point but they do not enhance the SOC; (ii) fluorine atoms lower the crossing point and significantly enhance the SOC. We predict that fluorine substitution can accelerate the spin transition in the cyclobutadine system. (author abst.) |
|
|
|
Related Articles;
|
