2-(2-Oxazolin-2-yl)benzene-1,4-diol: X-ray and density functional theory studies

• In the crystal structure of the title compound, C9H9NO3, there are strong intramolecular O-H...N and intermolecular O-H...O hydrogen bonds which, together with weak intermolecular C-H...O hydrogen bonds, lead to the formation of infinite chains of molecules. The calculated intermolecular hydrogen-bond energies are -11.3 and -2.7 kJ mol-1, respectively, showing the dominant role of the O-H...O hydrogen bonding. A natural bond orbital analysis revealed the electron contribution of the lone pairs of the oxazoline N and O atoms, and of the two hydroxy O atoms, to the order of the relevant bonds.

Ämnesord

NATURVETENSKAP  -- Kemi -- Polymerkemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Polymer Chemistry (hsv//eng)

NATURVETENSKAP  -- Kemi -- Organisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Organic Chemistry (hsv//eng)

Nyckelord

NBO

X-ray structure analysis

hydrogen bonds

DFT

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