Computational Chemistry
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LiqCryst

LiqCryst is a database of Liquid Crystalline Compounds for Personal Computers by Volkmar Vill, Institute of Organic Chemistry, University of Hamburg.

LiqCryst is an integrated system of data and functions. LiqCryst contains the knowledge about all thermotropic liquid crystals. More than 60 000 structures are extracted and carefully checked from more than 10 000 references. All physical data are given. The phase transition temperatures can be used for statistical analysis and predictions.

The Data

The chemical structures are represented by a linear list of fragments like rings, bridges and terminal groups. All kinds of thermotropic liquid crystals are included like calamitics, discotics, polymers, surfactants, and lipids. Compiled for all compounds are phase schemes, transition temperatures, elastic constants, spontaneous polarizations, indications to spectroscopy and further information. The data collection consists of a total number of more than 60000 compounds, among them more than 3 000 compounds with a ferroelectric smectic C* phase.

The Sources

Not only journals and books are evaluated, but also patent literature, conference proceedings, and PhD theses, the latter disclosing more than 5000 compounds which are not published elsewhere.

The Program

The program allows quick search for substructures, similarity, chemical elements, phase sequences, transition temperatures, physical measurements and references. Compounds are displayed in tables. Homologous series can be expressed in a graph.

Special Functions

  • Data Analysis: Two substructures can be compared by their transition temperatures. LiqCryst allows very simple statistical analysis of structure-property relationship.

  • Data Prediction: As the first step to an expert system, LiqCryst allows prediction of transition temperatures of new compounds by statistical extrapolation from the data of known similar compounds.

Updates: Updated are released twice a year.

System Requirements: LiqCryst runs on an IBM- compatible PC (386+) with at least 600 kB free RAM. The installation needs about 15 MB disc space.

Availability: LiqCryst is available in Asia from:

Fujitsu Kyushu System Engineering (FQS) Limited
Computer Chemistry Section
Hakata Eki Mae 1-5-1
Hakata-ku
Fukuoka 812
Japan
TEL: +[81] (92) 472 0714, FAX: +[81] (92) 483 0663
E-mail: ccs@fqs.fujitsu.co.jp

and elsewhere from

LCI Publisher GmbH i.Gr.
Eichenstrasse 3
D-20259, Hamburg
Germany
FAX: +[49] (40) 404 564
E-mail: liqcryst@chemie.uni-hamburg.de


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