On the structure of meso-substituted F-BODIPYs and their assembly in molecular crystals: An experimental-theoretical approach
详细信息 查看全文
- 作者：Elba Xochitiotzi-Floresa ; Alisul A. Islas-Mejí ; aa ; Hé ; ctor Garcí ; a-Ortegaa ; Margarita Romero-Á ; vilaa ; José ; Manuel Mendez-Stivaleta ; Marí ; a del Pilar Carreó ; n-Castroc ; Rosa Santillanb ; Mauricio Maldonado-Domí ; ngueza ; Rafael Arcos-Ramosc ; rafaelarcos84@gmail.com" class="auth_mail" title="E-mail the corresponding author ; Norberto Farfá ; na ; norberto.farfan@gmail.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：F-BODIPYs ; Sonogashira cross-coupling ; X-ray diffraction ; NBO ; QTAIM ; CASTEP
- 刊名：Journal of Organometallic Chemistry
- 出版年：2016
- 出版时间：1 March 2016
- 年：2016
- 卷：805
- 期：Complete
- 页码：148-157
- 全文大小：2301 K
文摘
- •
Molecular crystals were solved in the P -1 space group.
- •
UV–vis excitations have been computed and correlated with the experiments.
- •
The electron density for each unit cell was analyzed by QTAIM.
- •
NBO mapping of intermolecular orbital overlap was derived.
- •
Density of states was derived through CASTEP analysis.