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Theoretical Study on Tetrazole and its Derivatives: 4. Ab Initio Study on Hydroxyl Derivatives of Tetrazole

✍ Scribed by Chen Zhaoxu; Xiao Heming


Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
949 KB
Volume
24
Category
Article
ISSN
0721-3115

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✦ Synopsis


Theoretische Untersuchung von Tetrazol und seinen Derivaten: 4. Ab initio Untersuchung von Hydroxyl-Derivaten des Tetrazols Ab initio MO Berechnungen beim MP2a6-31G* Niveau wurden durchgefu Èhrt an Hydroxyl-Derivaten von Tetrazol und seinen Salzen. U È ber ihre vollsta Èndig optimierten Geometrien, elektronischen Strukturen, IR-Spektren und thermodynamischen Funktionen wird berichtet. Die Rechenergebnisse zeigen, daû alle genannten Verbindungen praktisch planar und aromatisch sind. Das N4-Atom im Ring ist meistens negativ geladen. Die N-Hydroxytetrazole sind stabiler als die C-Hydroxytetrazole. Die thermodynamischen Eigenschaften der genannten Verbindungen sind a Èhnlich. E  tude the Âorique du te Âtrazole et de ses de Ârive Âs: 4. E  tude ab initio des de Ârive Âs hydroxyle du te Âtrazole Des calculs MO ab initio ont e Âte  effectue Âs au niveau MP2a6-31G* sur des de Ârive Âs hydroxyle du te Âtrazole et de ses sels. On pre Âsente leurs ge Âome Âtries, leurs structures e Âlectroniques, leurs spectres IR et leurs fonctions thermodynamiques entie Árement optimise Âs. Les re Âsultats de calculs montrent que tous les compose Âs cite Âs sont pratiquement planaires et aromatiques. L'atome N4 du compose  cyclique est le plus souvent charge  ne Âgativement. Les N-hydroxyte Âtrazoles sont plus stables que les C-hydroxyte Âtrazoles. Les compose Âs en question posse Ádent des proprie Âte Âs thermodynamiques semblables.


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