1-Mesitylmethyl-1Hbenzotriazole 3-oxide
نویسندگان
چکیده
In the title compound, C(16)H(17)N(3)O, the benzotriazole ring forms a dihedral angle of 77.25 (6)° with the phenyl ring. The benzotriazole ring is essentially planar with a maximum deviation of 0.012 (19) Å. Weak inter-molecular C-H⋯O hydrogen bonds form R(2) (2)(10) motifs. The crystal packing is consolidated by π-π inter-actions with centroid-centroid distances of 3.5994 (12) Å together with very weak C-H⋯π inter-actions.
منابع مشابه
Electronic Polarization of 1H-Benzotriazole in Water: Ground and First Excited-State Dipole Moments
Sequential Monte Carlo and quantum mechanical calculations of the electronic polarization of the ground and first vertical excited states of 1H-benzotriazole in water are made. Using statistically uncorrelated configurations and CASSCF ab initio calculations the increase in the ground and excited state dipole moments of 1Hbenzotriazole from gas phase to aqueous environment are obtained as 2.89 ...
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