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An Ab Initio Study of Structure and Energetics of Free-Base Bonellin-Dimethylester Isomers and Transition States

✍ Scribed by Dage Sundholm; Henrik Konschin; Marco Häser


Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
133 KB
Volume
5
Category
Article
ISSN
0947-6539

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An ab initio study of the structures and
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The equilibrium structures, vibrational spectra, and heats of formation for CH OCl and CH ClO have been estimated using high levels of ab initio molecular 3 3 orbital theory. The lowest energy isomer is found to be CH OCl, and its heat of 3 formation is estimated to be y13.5 " 2 kcal mol y1 , in goo

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The structure of the anionic heterocycle obtained by deprotonation of 1-phenyl-1H-tetrazole-5-thione was determined by X-ray diffractometry. The counterion is )(H 2 O) 2 ] ‫ם‬ . There are no direct interactions between the metal and the tetrazole, while hydrogen bonds between sodium ion coordinated