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Phase Transitions, Hydrogen Bond and Crystal Dynamics of p-Methylbenzyl Alcohol as Studied by Single Crystal X-ray Diffraction and

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Phase Transitions, Hydrogen Bond and Crystal Dynamics of p-Methylbenzyl Alcohol as Studied by Single Crystal X-ray Diffraction and

2

H NMR

Masao Hashimoto, Michiko Harada, Motohiro Mizuno

a

, Masanori Hamada

a

, Tomonori Ida

a

, and Masahiko Suhara

a

Department of Chemistry, Faculty of Science, Kobe University, Nada-ku, Kobe 657-8501, Japan

bDepartment of Chemistry, Faculty of Science, Kanazawa University, Kanazawa, 920-1192, Japan Reprint requests to Dr. M. H.; E-mail: mhashi@kobe-u.ac.jp

Z. Naturforsch. 57 a, 381–387 (2002); received January 23, 2002

Presented at the XVIth International Symposium on Nuclear Quadrupole Interactions, Hiroshima, Japan, September 9-14, 2001.

The title compound (pMBA) was found to undergo a first-order phase transition at 211 K (Tc1). Another transition with subtle enthalpy change appeared at 172 K (Tc2). Crystal structure determinations at various temperatures revealed that the transition at Tc1was accompanied by remarkable changes in the molecular conformations around the CH2-C and O-CH2bonds and a reversal of the direction of the O-HO hydrogen bond. Experiments of2H NMR were carried out on pMBA-d where the hydroxyl hydrogen of pMBA was selectively deuterated. Analyses of the

2H NMR spectra and the temperature dependence of T1of the2H NMR indicated occurrence of jumping motions of2H between asymmetric potential wells at temperatures lower than Tc1. Key words: Crystal Structure; Phase Transition;2H NMR; Crystal Dynamics; Hydrogen Bond.

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