标题:Three 1-phenylindolin-2-one derivatives displaying different molecular dipole moments and different crystallographic symmetries
作者:Wang, Lei; Zhang, Man; Jin, Ying-Ying; Lu, Qing; Fang, Qi
作者机构:[Wang, Lei; Zhang, Man; Jin, Ying-Ying] Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China.; [Lu, Qing; Fang, Qi] Shandong Univ, Sta 更多
通讯作者:Fang, Qi
通讯作者地址:[Fang, Q]Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China.
来源:ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY
出版年:2015
卷:71
页码:69-74
DOI:10.1107/S2053229614026874
关键词:1-phenylindolin-2-one derivatives; dipole moment; molecular polarity;; crystallographic symmetry; crystal structure; intermolecular; interactions; density functional theory (DFT) calculations
摘要:Three 1-phenylindolin-2-one derivatives, namely 1-phenylindolin-2-one, C14H11NO, (I), 5-bromo-1-phenylindolin-2-one, C14H10BrNO, (II), and 5-iodo-1-phenylindolin-2-one, C14H10INO, (III), have been synthesized and their structures determined. Compounds (I) and (II) crystallized in the centrosymmetric space groups Pbca and P2(1)/c, respectively, while compound (III) crystallized in the polar space group Aea2. Density functional theory (DFT) calculations show that the molecular dipole moment gradually decreases in the order (I) > (II) > (III). The relatively smaller dipole moment of (III) and the larger non-electrostatic intermolecular interactions may be the main reasons for the noncentrosymmetric and polar structure of (III).
收录类别:EI;SCOPUS;SCIE
WOS核心被引频次:2
Scopus被引频次:2
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84936073633&doi=10.1107%2fS2053229614026874&partnerID=40&md5=bdef82bd9be871b2f9d7c40da9cffa48
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