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New twin liquid crystalline diazole derivatives

✍ Scribed by Prof. Moriyuki Sato; Dr. Seiji Ujiie

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
543 KB
Volume
8
Category
Article
ISSN
0935-9648

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✦ Synopsis

All calculations were performed using SPARTAN 4.0.4 (Wavefunction Inc., Irvine CA, 1995) running on a Silicon Graphics Indy workstation. Electrostatic potential surface calculations were performed at the HF/6-31G' level using geometries derived from either the AM1 or X-ray crystal data. In the case of calculations utilizing the X-ray geometry, C-H bond lengths were set at 1.08 A. The results obtained using the two alternative starting geometries, were essentially identical-as geometry optimization of l@, using the AM1 method (M.

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## Abstract 1,4‐Disubstituted thiosemicarbazides **1b–f** reacted with ethenetetracarbonitrile (**5**) in di‐ methylformamide with formation of 2‐substituted 5‐phenyl‐1,3,4‐thiadiazoles **2a–f** and 2‐substituted 5‐phenyl‐1,3,4‐oxadiazoles **4a–f**. Upon addition of **5** to **1c–e** in chlorobenze