4-丙基-4'-异硫氰酸根合联苯（3TCB）的红外光谱和X射线研究

Infrared spectroscopic and X-ray studies of the 4-propyl-4'-isothiocyanatobiphenyl (3TCB).

作者信息

Jasiurkowska Małgorzata, Sciesiński Jan, Czub Joanna, Massalska-Arodź Maria, Pełka Robert, Juszyńska Ewa, Yamamura Yasuhisa, Saito Kazuya

机构信息

The Henryk Niewodniczanski Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, Kraków 31-342, Poland.

出版信息

J Phys Chem B. 2009 May 28;113(21):7435-42. doi: 10.1021/jp901339c.

DOI:10.1021/jp901339c

PMID:19408919

Abstract

The results of mid-infrared spectroscopy and X-ray studies of the third member of the 4-n-alkyl-4'-isothiocyanatobiphenyl (nTCB) homologous series are presented. Correspondence between the phase transitions observed by means of the IR spectroscopy and those given by the adiabatic calorimetry was found. The structure of five solid phases was obtained by X-ray measurements. IR spectroscopic and X-ray data give the arguments supporting the identification of the glass of smectic E phase. Assignment of the IR vibrational bands, in the smectic E, in the glass of smectic E, and in one of the crystalline phases, with help of the hybrid B3LYP/6-311++G(d,f) functional calculations is presented.

摘要

本文给出了4-正烷基-4'-异硫氰酸基联苯（nTCB）同系物系列中第三个成员的中红外光谱和X射线研究结果。发现通过红外光谱观察到的相变与绝热量热法给出的相变之间存在对应关系。通过X射线测量获得了五个固相的结构。红外光谱和X射线数据为近晶E相玻璃态的鉴定提供了支持依据。借助混合B3LYP/6-311++G(d,f)泛函计算，给出了近晶E相、近晶E相玻璃态以及其中一个晶相的红外振动带归属。