Crystal structure of acetanilide at 15 and 295 K by neutron diffraction. Lack of evidence for proton transfer along the N-H...O hydrogen bond

Journal Article · Thu Nov 02 00:00:00 EST 1995 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/j100044a009· OSTI ID:174267

Johnson, S W; Eckert, J ^[1]; Barthes, M ^[2]; McMullan, R K ^[3]; Muller, M ^[4]

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1. Los Alamos National Lab., NM (United States)
2. Universite Montpellier II (France)
3. Brookhaven National Lab., Upton, NY (United States)
4. Universite Lille I, Villeneuve d`Ascq (France)

The crystal structure of acetanilide C{sub 8}H{sub 9}NO, M{sub r} = 135.17, orthorhombic, space group Pbca, Z=8, has been determined from neutron diffraction data at 15 and 295 K. The crystal data obtained are presented. This new investigation of the structure of acetanilide has been undertaken in order to assess a recent suggestion that confirmational substates in the amide proton position may be responsible for the vibrational anomalies. We found no evidence for multiple conformations or transfer along the N-H...O hydrogen bond of the amide proton at either temperature. However the intramolecular O...H6 distance from O to the nearest phenyl ring proton is unusually short and the amide proton has relatively close contacts with one of the phenyl and one of the methyl protons, which may well affect the vibrational parameters of the respective molecular groups. 44 refs., 6 figs., 5 tabs.

• Research Organization: Brookhaven National Lab. (BNL), Upton, NY (United States)
• DOE Contract Number: AC02-76CH00016
• OSTI ID: 174267
• Journal Information: Journal of Physical Chemistry, Vol. 99, Issue 44; Other Information: PBD: 2 Nov 1995
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
ORGANIC NITROGEN COMPOUNDS
NEUTRON DIFFRACTION
NUMERICAL DATA
EXPERIMENTAL DATA
CRYSTAL STRUCTURE
CHEMICAL BONDS
PROTON TRANSPORT
MOLECULAR STRUCTURE
STRUCTURAL CHEMICAL ANALYSIS