Search results for: 2 Methylthiophene CAS Number [554 14 3]
#19408279 // To Up
A computational study of photochemical isomerization reactions of thiophenes.
The mechanisms of the photochemical isomerization reactions were investigated theoretically using three model systems; 2-methylthiophene, 2-cyanothiophene, and 2-phenylthiophene. The CASSCF (10-electron/eight-orbital active space) and MP2-CAS methods were employed with the 6-311(d) basis set. Three mechanisms, i.e., the internal cyclization-isomerization route (path A), the zwitterion-tricyclic route (path B), and the direct route (path C), have been used to explore the real photochemical reaction mechanism of these three model molecules. The structures of the conical intersections, which play a key role in such phototranspositions, were obtained. The intermediates and transition structures of the ground states were also calculated to assist in providing a qualitative explanation of the reaction pathways. Our model investigations suggest that the preferred reaction route is as follows: reactant --> Franck-Condon region --> conical intersection --> photoproduct. In particular, the conical intersection mechanism described in this work gives a better explanation than either the previously proposed internal cyclization-isomerization (path A) or the zwitterion-tricyclic pathway (path B) mechanisms, and is supported by the experimental observations. The results obtained allow a number of predictions to be made.Ming-Der Su
2753 related Products with: A computational study of photochemical isomerization reactions of thiophenes.
50 ul100 reactions100 reactions100 reactions100 reactions96 reactions30 reactions96 reactions50 ul100 reactions100 reactions96 reactionsRelated Pathways
Contact Us:
Belgium
Voortstraat 49, 1910 Kampenhout BELGIUM
Tel 0032 16 58 90 45 Fax 0032 16 50 90 45
[email protected]
France
9, rue Lagrange, 75005 Paris
Tel 01 43 25 01 50 Fax 01 43 25 01 60
[email protected]
Germany
GENTAUR GmbH
Marienbongard 20
52062 Aachen Deutschland
Tel 0241 40 08 90 86 Fax 0241 55 91 05 36
[email protected]
United Kingdom
GENTAUR Ltd.
Howard Frank Turnberry House
1404-1410 High Road
Whetstone London N20 9BH
Tel 020 3393 8531 Fax 020 8445 9411
[email protected]
Also in
Luxembourg +35220880274
Schweiz Züri +41435006251
Danmark +4569918806
Österreich +43720880899
Česká republika Praha +420246019719
Ireland Dublin +35316526556
Norge Oslo +4721031366
Finland Helsset +358942419041
Sverige Stockholm +46852503438
Ελλάς Αθήνα +302111768494
Magyarország Budapest +3619980547
Poland
GENTAUR Poland Sp. z o.o.
ul. Grunwaldzka 88/A m.2
81-771 Sopot, Poland
Tel 058 710 33 44
Fax 058 710 33 48
[email protected]
skype gentaurpoland
Nederland
GENTAUR Nederland BV
Kuiper 1
5521 DG Eersel Nederland
Tel 0208-080893 Fax 0497-517897
[email protected]
Italy
GENTAUR SRL
IVA IT03841300167
Piazza Giacomo Matteotti, 6, 24122 Bergamo
Tel 02 36 00 65 93 Fax 02 36 00 65 94
[email protected]
Spain
GENTAUR Spain
Tel 0911876558
[email protected]
Bulgaria
GENTAUR Bulgaria
53 Iskar Str. 1191 Kokalyane, Sofia
Sofia 1000
Tel 0035924682280
Fax 0035929830072
[email protected]