288-14-2, Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics.In a document type is Article, the author is Gougoula, Eva and a compound is mentioned, 288-14-2, Isoxazole, introducing its new discovery.
Bifunctional Hydrogen Bonding of Imidazole with Water Explored by Rotational Spectroscopy and DFT Calculations
Laser vaporization of imidazole in the presence of an argon buffer gas has allowed the generation and isolation of two isomers of an imidazole monohydrate complex, denoted herein as imidH2O and H2Oimid, within a gas sample undergoing supersonic expansion. Imidazole and water are respectively proton-Accepting and proton-donating in imidH2O, but these roles are reversed in the H2Oimid complex. Both isomers have been characterized by chirped-pulse Fourier transform microwave spectroscopy between 7.0 and 18.5 GHz. The ground-state rotational spectra of four isotopologues of imidH2O and three isotopologues of H2Oimid have been measured. All spectra have been assigned and fitted to determine rotational (A0, B0, C0), centrifugal distortion (DJ, DJK), and nuclear quadrupole coupling constants (chiaa(N1), [chibb(N1)-chicc(N1)], chiaa(N3), and [chibb(N3)-chicc(N3)]). Structural parameters (r0 and rs) have been accurately determined from measured rotational constants for each isomer. The imidH2O complex contains a nonlinear hydrogen bond ((O-HbN3) = 172.1(26) in the experimentally determined, r0 geometry) between the pyridinic nitrogen of imidazole and a hydrogen atom of H2O. The DFT calculations find that the H2Oimid complex also contains a nonlinear hydrogen bond between the oxygen atom of water and the hydrogen attached to the pyrrolic nitrogen of imidazole ((OH1-N1) = 174.7). Two states observed in the spectrum of H2Oimid, assigned as 0- and 0+ states, confirm that large amplitude motions occur on the time scale of the molecular rotation. Density functional theory has been performed to characterize these large amplitude motions.
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Reference£º
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem