3-Substituted-7-(diethylamino)coumarins as molecular scaffolds for the bottom-up self-assembly of solids with extensive π-stacking

详细信息    查看全文

• 作者：Rafael Arcos-Ramos^a ; ^{rafaelarcos84@gmail.com} ; Mauricio Maldonado-Domí ; nguez^b ; ^{imardio@comunidad.unam.mx} ; Javier Ordó ; ñ ; ez-Herná ; ndez^b ; Margarita Romero-Á ; vila^b ; Norberto Farfá ; n^b ; Marí ; a del Pilar Carreó ; n-Castro^a
• 关键词：Molecular crystals ; π-Stacking ; Coumarins ; SXRD ; DFT ; AIM
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：914-921
• 全文大小：1958 K
• 卷排序：1130

文摘

Crystal structures of 1a and 2 were solved in the P-1 and C2/c space groups. Selected 3,7-disubstituted coumarins self-assemble into π-stacked solids. Self-assembly is directed by H-bonding, dipole cancellation and π-stacking. Presence of multiple stacking modes and axes influence valence-conduction band gap. These compounds are expected to behave primarily as p-type semiconductors.