H2O-involved hydrogen bonds in pseudo-double-decker supramolecular structure of 1,8,15,22-tetrasubstituted phthalocyaninato zinc complex

Renjie Li, Yuexing Zhang, Yang Zhou, Shuai Dong, Xianyao Zhang, Yongzhong Bian, Jianzhuang Jiang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

A novel dimeric supramolecular structure, {Zn[Pc(α-OC 5H11)4]·H2O}2, 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 Å. 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(α-OC5H11) 4] moieties as well as in the supramolecular structure {Zn[Pc(α-OC5H11)4]·H 2O}2 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 π~π interaction in {Zn[Pc(α-OC 5H11)4]·H2O}2.

Original languageEnglish (US)
Pages (from-to)4454-4459
Number of pages6
JournalCrystal Growth and Design
Volume8
Issue number12
DOIs
StatePublished - Dec 1 2008

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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