标题:H2O-Involved Hydrogen Bonds in Pseudo-Double-Decker Supramolecular Structure of 1,8,15,22-Tetrasubstituted Phthalocyaninato Zinc Complex
作者:Li RJ;Zhang YX;Zhou Y;Dong SA;Zhang XY;Bian YZ;Jiang JZ
通讯作者:Jiang, JZ
作者机构:[Li, RJ;Zhang, YX;Zhou, Y;Dong, SA;Zhang, XY;Bian, YZ;Jiang, JZ] Shandong Univ, Dept Chem, Jinan 250100, Peoples R China
会议名称:12th International Conference on Crystalization of Biological Macromolecules
会议日期:MAY 06-08, 2008
来源:Crystal growth & design
出版年:2008
卷:8
期:12
页码:4454-4459
DOI:10.1021/cg800342b
关键词:RARE-EARTH COMPLEXES;SANDWICH-TYPE (NA)PHTHALOCYANINATO;MOLECULAR-ORBITAL METHODS;GAUSSIAN-TYPE BASIS;CRYSTAL-STRUCTURE;INFRARED-SPECTRA;MAGNESIUM PHTHALOCYANINE;ORGANIC-MOLECULES;NAPHTHALOCYANINE;METAL
摘要:A novel dimeric supramolecular structure, {Zn[Pc(alpha-OC5H11)(4)]center dot H2O12, formed from two molecules of 1,8,15,22-tetrakis(3-pentyloxy)phthalocyaninato zinc complex was revealed by X-ray single crystal analysis. With the help of the oxygen atom from the alkoxy substituent attached at the nonperipheral position of the phthalocyanine ring, each H2O forms two hydrogen bonds, connecting two phthalocyanine molecules to form a pseudo-double-decker supramolecular structure in the crystals with a ring-to-ring separation of 3.728 angstrom. This, to the best of our knowledge, represents the first example of supramolecular structure formed from phthalocyanine complexes with transition metals via H2O-involved hydrogen bonding interaction. To enhance understanding of the existence of hydrogen bonds in the solid-state crystal structure of this compound, theoretical calculations on the stabilization energy in a system composed of two Zn[PC(alpha-OC5H11)(4)] moieties as well as in the supramolecular structure {Zn[Pc(alpha-OC5H11)(4)]center dot H2O12 have been performed using the density functional theoretical method. Comparison of the calculated stabilization energy between these two systems together with the natural bond orbital analysis over the later supramolecular structure reveals the dominant H2O-involved hydrogen bonding interaction over the pi-pi interaction in {Zn[Pc(alpha-OC5H11)(4)]center dot H2O12.
收录类别:CPCI-S;SCOPUS;SCIE
WOS核心被引频次:11
Scopus被引频次:14
资源类型:会议论文;期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-61649110991&doi=10.1021%2fcg800342b&partnerID=40&md5=f9730e0f7032685e3c031deb0edff538
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