fulltext.study @t Gmail

Theoretical characterizations of electronically excited silaazulene skeletons

Paper ID Volume ID Publish Year Pages File Format Full-Text
27602 44031 2010 9 PDF Available
Title
Theoretical characterizations of electronically excited silaazulene skeletons
Abstract

Silaazulene (SIAZ) skeletons where one of the C atoms in the azulene skeleton is replaced by Si atom have been characterized from a viewpoint of the excited state by means of ab initio complete active space self-consistent field (CASSCF) calculations. SIAZs studied in the present study are 2-silaazulene (2SIAZ) and 6-silaazulene (6SIAZ). The model reactions for the characterizations of 2SIAZ and 6SIAZ are an S1–S0 internal conversion (IC) process, which has been extensively studied on that of parent azulene. The initial processes of 2SIAZ and 6SIAZ upon electronic excitation into S1 are similar to that of azulene, i.e. change from an aromatic geometry into a non-aromatic planar one. Contrary to the case of azulene, however, 2SIAZ and 6SIAZ in S1 are further stabilized so as to take a non-planar geometry where the local geometry around the Si atom is non-planar. At the conical intersection between S1 and S0 (S1/S0-CIX) of 6SIAZ, only the seven-membered ring takes a non-planar geometry. On the other hand, both the five-membered and the seven-membered rings are non-planar at the S1/S0-CIX of 2SIAZ. Based on these computational findings, we characterize the SIAZ skeletons from a viewpoint of the excited state.

Keywords
Silaazulene; Azulene; Internal conversion; Ab initio MO calculation; Excited state; Heavier 14 group elements
First Page Preview
Theoretical characterizations of electronically excited silaazulene skeletons
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us
Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 213, Issues 2–3, 25 June 2010, Pages 180–188
Authors
,
Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us