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• W2049576878 abstract "• IR overtone spectroscopy is shown to aid the identification of obscured modes. • The (ro)vibrational modes of D 2 and HD adsorbed in MOF-5 are observed. • Overtone bands of H 2 at primary adsorption site are greatly enhanced. • Q 2 (0) is significantly enhanced compared to other overtone modes. • Enhancement is attributed to coupling to a MOF carboxylate stretch mode. Overtone spectroscopy is used to observe the rovibrational spectra of the hydrogen isotopologues H 2 , HD, and D 2 adsorbed in the metal–organic framework known as MOF-5. It is shown that the overtone spectrum facilitates the identification of hydrogen modes which are obscured in the fundamental region by the presence of MOF-5 features. Further, the overtone spectrum of H 2 at the primary adsorption site is greatly enhanced relative to other sites, and thus ambiguities about feature assignment can be avoided. The frequency (wavenumber) of the overtone modes are in good agreement with a Buckingham perturbative model while the relative intensity of the Q 2 (0) pure vibrational mode is found to be anomalously large, most likely arising through mode coupling to the MOF-5 framework." @default.
• W2049576878 created "2016-06-24" @default.
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• W2049576878 creator A5040541742 @default.
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• W2049576878 date "2015-01-01" @default.
• W2049576878 modified "2023-10-18" @default.
• W2049576878 title "Infrared overtone spectroscopy of adsorbed hydrogen in MOF-5" @default.
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• W2049576878 doi "https://doi.org/10.1016/j.jms.2014.11.001" @default.
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