𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical study of synthetic reaction of tetrazole and tetrazolate anion

✍ Scribed by Cheng Chen

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
222 KB
Volume
80
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Tetrazole (H 2 CN 4 ) and tetrazolate anion (HCN - 4 ) are high-energy compounds with a five-membered ring-type structures, which can be easily synthesized by HCN and HN 3 and by HCN and N - 3 , respectively, in an irreversible reaction. The ab initio methods including MP2/6-31G * * , B3LYP/6-31G * * , B3LYP/6-311+G(2d,p), and CBS/QB3 from Gaussian 98 program are employed to study the thermochemistry and reaction mechanism. The transition states of both HCN + HN 3 β†’ H 2 CN 4 and HCN + N - 3 β†’ HCN - 4 reaction are investigated, and it is found that the latter reaction is more favored than the former one in view of the chemical kinetics and thermodynamics, thus indicating that tetrazole (H 2 CN 4 ) and tetrazolate anion (HCN - 4 ) are formed more easily in an alkali environment than in other systems. Pentazole (HN 5 ) is an unknown high-energy compound and has not yet been synthesized. For comparison, HN 5 and N - 5 , both which have similar type of synthetic reactions to the above-mentioned reactions, are studied.

πŸ“œ SIMILAR VOLUMES

Studies of tetrazoles as rubber chemical
Studies of tetrazoles as rubber chemicals. I. Preparation and characterization of reactive antioxidants based on tetrazoles
✍ S. Otomo; T. Sako; Y. Yamamoto; S. Yamashita πŸ“‚ Article πŸ“… 1983 πŸ› John Wiley and Sons 🌐 English βš– 464 KB

The novel reactive antioxidants based on tetrazoles that are stable a t room temperature and convertible into the highly reactive nitrileimines by pyrolysis were prepared and the reactivity for carbon-carbon double bonds was evaluated. Antioxidants, i.e., 2-substituted phenyl-5-(3',5'-ditert-butyl-4

Structural studies of tetrazoles. Crysta
Structural studies of tetrazoles. Crystal and molecular structure and ab initio calculations of 1-phenyl-1H-tetrazole-5-thiolate, as its [diaqua(18-crown-6)sodium] salt: An anionic tetrazole free of direct metal interactions
✍ Omar JimΓ©nez-Sandoval; Raymundo Cea-Olivares; SimΓ³n HernΓ‘ndez-Ortega; Ioan Silag πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 223 KB πŸ‘ 2 views

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