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Monatshefte für Chemie - Chemical Monthly

, Volume 146, Issue 9, pp 1473–1484 | Cite as

Quantum chemical investigations of a co-crystal of 1,3,5-tris(4-hydroxyphenyl)benzene and 2,4,6-trimethoxy-1,3,5-triazine

  • Ömer Dereli
  • Semiha Bahçeli
  • Asghar Abbas
  • Muhammad Moazzam NaseerEmail author
Original Paper

Abstract

In the present study, quantum chemical investigations were carried out on our previously reported co-crystal based on 1,3,5-tris(4-hydroxyphenyl)benzene and 2,4,6-trimethoxy-1,3,5-triazine, which showed CH···π and π···π interactions driven layer-by-layer self-assembly of hydrogen-bonded hexagonal blocks in the solid state. Using the DFT/B3LYP calculation method with 6-311++G(d,p) basis set in the ground state, the optimized molecular geometric parameters, conformational analysis, vibrational wavenumbers and their assignments, the HOMO–LUMO analysis, molecular electrostatic potential, thermodynamic properties, and atomic charges were calculated to understand various structural features that are playing an important role in its packing. Furthermore, the simulated infrared and Raman spectra of the co-crystal are plotted using the calculated results. The calculated results are in a good agreement with experimental data. The study with constructive propositions may be helpful in understanding complex self-assembled systems and in the construction of similar molecular self-assemblies.

Graphical abstract

Keywords

Co-crystal Supramolecular chemistry Self-assembly Quantum chemical calculations Density functional theory 

Notes

Acknowledgments

MMN is highly grateful to the Department of Chemistry, Quaid-i-Azam University for providing necessary research facilities.

Supplementary material

706_2015_1413_MOESM1_ESM.docx (39 kb)
Supplementary material 1 (DOCX 39 kb)

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Copyright information

© Springer-Verlag Wien 2015

Authors and Affiliations

  • Ömer Dereli
    • 2
  • Semiha Bahçeli
    • 3
  • Asghar Abbas
    • 1
  • Muhammad Moazzam Naseer
    • 1
    Email author
  1. 1.Department of ChemistryQuaid-i-Azam UniversityIslamabadPakistan
  2. 2.Department of Physics, Education FacultyNecmettin Erbakan UniversityMeram KonyaTurkey
  3. 3.Department of Physics, Faculty of Arts and ScienceSüleyman Demirel UniversityIspartaTurkey

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