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2-Naphthoic acid at 153 K

A C Blackburn1, L J Fitzgerald, R E Gerkin

  • 1Department of Chemistry, Ohio State University, Columbus 43210, USA.

Acta Crystallographica. Section C, Crystal Structure Communications
|November 15, 1996
PubMed
Summary
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The crystal structure of 2-naphthoic acid at 153 K shows disordered acid hydrogen atoms, similar to room temperature. Geometric parameters suggest a trend towards a more ordered structure at lower temperatures.

Area of Science:

  • Crystallography
  • Solid-state chemistry

Background:

  • The molecular structure of organic compounds is crucial for understanding their properties.
  • Investigating structural changes at different temperatures provides insights into molecular dynamics.

Purpose of the Study:

  • To determine the structural disorder of the carboxylic acid group in 2-naphthoic acid at 153 K.
  • To compare the low-temperature structure with the room-temperature structure.

Main Methods:

  • Single-crystal X-ray diffraction at 153 K.
  • Analysis of anisotropic displacement ellipsoids.
  • Refinement of structural models with ordered and disordered atoms.

Main Results:

  • The carboxyl-O atoms are ordered, while the acid-H atom is disordered (0.5 occupancy at two sites).

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  • The 153 K structure is similar to the room-temperature structure, with slight contraction and altered carboxyl group geometry.
  • Statistical analysis favored a disordered model for the acid-H atom.

    • Conclusions:

    • The carboxylic acid group in 2-naphthoic acid exhibits hydrogen atom disorder even at 153 K.
    • Lowering the temperature shows a progression towards a more ordered structure.
    • The overall molecular structure remains largely consistent between 153 K and 296 K.