The molecular structure of 2‐methylbenzotriazole (2MeBzTr) in connection with the x‐ray structure of 2MeBzTr.HBF 4 .H 2 O | Zendy

Angeles Monge María | Zendy; Gutiérrez Puebla Enrique | Zendy; Ramos Gallego María Del Mar | Zendy; Pardo Carmen | Zendy; Elguero José | Zendy

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The molecular structure of 2‐methylbenzotriazole (2MeBzTr) in connection with the x‐ray structure of 2MeBzTr.HBF 4 .H 2 O

Author(s) -

Angeles Monge María,

Gutiérrez Puebla Enrique,

Ramos Gallego María Del Mar,

Pardo Carmen,

Elguero José

Publication year - 1992

Publication title -

journal of heterocyclic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.321

H-Index - 59

eISSN - 1943-5193

pISSN - 0022-152X

DOI - 10.1002/jhet.5570290235

Subject(s) - chemistry , benzotriazole , protonation , hydrogen bond , molecule , crystallography , proton , crystal structure , stereochemistry , hydrogen , organic chemistry , physics , ion , quantum mechanics

The fluoroborate of 1 H ‐2‐methylbenzotriazolium monohydrate crystallizes in the Pbca space group [Z = 8, a = 16.734(3), b = 19.153(9), c = 6.937(1) Å], The hydrogen bond network between the three molecules, 2MeBzTr, HBF 4 and H 2 O, corresponds to a situation intermediate between the fluoroborate of a protonated benzotriazole (BF4 − .2MeBzTrH + ) and a neutral benzotriazole hydrogen‐bonded to fluoroboric acid (HBF 4 ,2MeBzTr). The behaviour of the title compound in solution is also intermediate between these two extreme situations. Thus, the present compound is one of the rare examples of a proton solvated only by very weak hydrogen bond acceptors.

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