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Theoretical study of the nitrous acid conformers: Comparison of theoretical and experimental structures, relative energies, barrier to rotation and vibrational frequencies

✍ Scribed by De Mare, George R.; Moussaoui, Yahia


Book ID
121433190
Publisher
Taylor and Francis Group
Year
1999
Tongue
English
Weight
474 KB
Volume
18
Category
Article
ISSN
0144-235X

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1,2-Bis(1,2,4-triazole-1-yl)ethane (BTE) was prepared and its crystal structure has been investigated by X-ray analysis. The compound crystallizes in monoclinic space group P2 1 =a with a ¼ 6:805ð3Þ; b ¼ 8:836ð3Þ; c ¼ 6:646ð2Þ A; b ¼ 112:114ð7Þ8; V ¼ 370:2ð2Þ A 3 ; Z ¼ 2; and D ¼ 1:473 Mg=m 3 : The