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Thioacetanilide at 120 K.

Anna Michta1, Elzbieta Chełmecka, Maria Nowak

  • 1Institute of Chemistry, University of Silesia, 14 Bankowa Street, 40-006 Katowice, Poland. anna.michta@us.edu.pl

Acta Crystallographica. Section C, Crystal Structure Communications
|August 7, 2008
PubMed
Summary

This study reveals how molecules of C(8)H(9)NS form hydrogen-bonded chains. The research details their structure, conformation, and calculated hydrogen bond energy, highlighting potential biological relevance.

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Area of Science:

  • Crystallography
  • Chemical Physics
  • Spectroscopy

Background:

  • The title compound, C(8)H(9)NS, exhibits complex molecular arrangements in its solid state.
  • Understanding intermolecular interactions, such as hydrogen bonding, is crucial for predicting material properties and biological activity.

Purpose of the Study:

  • To elucidate the crystal structure and hydrogen bonding network of C(8)H(9)NS.
  • To investigate the conformational preferences of the molecule.
  • To determine the intermolecular hydrogen bond energy using computational methods and correlate it with experimental spectroscopic data.

Main Methods:

  • Single crystal X-ray diffraction to determine the asymmetric unit and hydrogen bonding network.
  • Density Functional Theory (DFT) calculations to compute intermolecular hydrogen bond energy.

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  • Infrared (IR) spectroscopy to analyze molecular vibrations and their relation to hydrogen bonding.

    • Main Results:

    • Four symmetry-independent molecules were identified in the asymmetric unit.
    • Two independent infinite N-H...S hydrogen-bonded chains were observed along the a-axis, denoted by C(2)(2)(8).
    • The NH-CS group exhibited a trans conformation with a ~50-degree dihedral angle relative to the phenyl ring. The calculated hydrogen bond energy was -14.95 kJ mol(-1).

    Conclusions:

    • The study successfully characterized the detailed crystal structure and hydrogen bonding of C(8)H(9)NS.
    • A correlation between the calculated hydrogen bond energy and the IR spectrum was established, providing insights into molecular interactions.
    • The findings contribute to understanding molecular systems with potential biological significance.