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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 19, Number 3
JKCSEZ 19(3)
June 20, 1975 

PMR in Organic Plastic Crystals (I). Pivalic Acid

유기플라스틱 결정체의 PMR 연구 (제1보). 피발산
Stefan J. K. Choi, John D. Graham

최종권, 잔 그레함
플라스틱 결정체인 피발산의 temperature-dependent wide-line NMR line width, second monent 및 spin-lattice relaxation times 의 결과는 이 결정체의 특이한 운동학적 성질 및 수소결합에 기인된 것으로 해석된다. 이 분자의 운동학적 성질은 C3-C3' reorientation 및 self-diffusion 으로 구성 되었음을 확인했다. Wide-line NMR 연구결과는 또한 Pople-Karasz 융해설과 비교검토되었고, 이 이론과의 차이점은 피발산의 수소결합에 기인되었음을 알아냈다.

Pivalic acid, which has a globular shape and is a plastic crystal, has been examined by means of temperature-dependent with-line proton magnetic resonance spectroscopy. Results of temperature-dependent line width, second moment, and spin-lattice relaxation time studies of pivalic acid were interpreted in terms of dynamic behavior and hydrogen bonding. The dynamic behavior consists of superimposed reorientation of the methyl groups about their three-fold axes(C3) and of the molecule about the central C-C bond(C3'), general molecular reorientation about the center of gravity, and molecular self-diffusion. Activation energies for the motional processes have been obtained from line width measurements using the modified Bloembergen, Purcell, and Pound theory and from spin-lattice relaxation time measurements. The results were compared with the Pople-Karasz theory of fusion and the agreement was found to be poor. The discrepancy was interpreted in terms of hydrogen bonding in this molecule.

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