CAGE:: Software for a critical analysis of 2H spin-lattice relaxation in liquid crystals

被引：28
作者：
Calucci, L
Geppi, M
机构：
[1] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy
[2] CNR, Ist Chim Quantist & Energet Mol, Area Ric Pisa, I-56010 Pisa, Italy
来源：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2001年 / 41卷 / 04期
关键词：
D O I：
10.1021/ci000169w
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A software package of Mathematica, aimed at the analysis of H-2 NMR Zeeman (T-1Z) and quadrupolar (T-1Q) spin-lattice relaxation times in liquid crystals in terms of diffusional models, is presented. The models most commonly used to describe internal, overall, and collective motions in liquid-crystalline phases are considered, and dynamic parameters are obtained by means of either single point or global target approaches using simulation or fitting procedures. The use of the software as a tool for highlighting the problems encountered in this kind of analysis as well as for dealing with such problems following suitable strategies is illustrated by means of applications to experimental H-2 relaxation times of three different calamitic liquid crystals.
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页码：1006 / 1014
页数：9
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