The use of normal mode calculations to interpret reflection absorption infrared spectra of molecular adsorbates

Normal mode calculations were used to analyze the infrared spectra of a number of novel adsorbates possessing iminium-(CNH 2) like functionalities, which are formed from a variety of precursor molecules containing the CN moiety on Pt(111). Calculations confirm that aminomethylidyne (CNH 2) is gener...

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Bibliographic Details
Published in:Journal of molecular catalysis. A, Chemical Chemical, 1998-05, Vol.131 (1), p.209-224
Main Authors: Mills, P, Jentz, D, Trenary, M
Format: Article
Language:English
Subjects:
Molecular adsorbate
Reflection absorption infrared spectra
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Summary:Normal mode calculations were used to analyze the infrared spectra of a number of novel adsorbates possessing iminium-(CNH 2) like functionalities, which are formed from a variety of precursor molecules containing the CN moiety on Pt(111). Calculations confirm that aminomethylidyne (CNH 2) is generated from methylamine (CH 3NH 2) and low coverages of hydrogen cyanide (HCN), while diaminoethylene (H 2NCCNH 2) is formed through the hydrogenation of cyanogen (C 2N 2). It is also shown that CNH 2 dimers are formed via the thermal decomposition of either azomethane (CH 3N 2CH 3) or (CNH 2) 2, as well as through the aggregation of CNH 2 formed from high HCN exposures.
ISSN:1381-1169
1873-314X
DOI:10.1016/S1381-1169(97)00267-7