Isomers of GeNO and Ge(NO)2: production and infrared absorption of GeNO and ONGeNO in solid Ar

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DOIResolve DOI: http://doi.org/10.1063/1.1994851
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TypeArticle
Journal titleThe Journal Of Chemical Physics
Volume123
Issue5
Pages054321-1054321-8; # of pages: 8
Subjectannealing; density functional theory; germanium compounds; infrared spectra; isomerism; isotope effects; nitrogen compounds; radiation effects
AbstractCrystalline germanium was ablated with light at 532 nm from a frequency-doubled neodymium: yttrium aluminum garnet laser, and the resultant plume reacted with NO before deposition onto a substrate at 13 K. Lines in group A at 1543.8 and 3059.7 cm−1 that become enhanced at the initial stage of irradiation at 308 or 193 nm and also after annealing are attributed to ν1 and 2ν1 of GeNO. Lines in group B at 1645.5 and 1482.8 cm−1 that become diminished after further irradiation of the matrix at 308 or 193 nm but become enhanced after annealing are attributed to symmetric NO stretch (ν1) and antisymmetric NO stretch (ν7) of ONGeNO. The assignments were derived based on wave numbers and isotopic ratios observed in the experiments with math- and math-isotopic substitutions and predicted with quantum-chemical calculations. Quantum-chemical calculations with density-functional theories (B3LYP and BLYP/aug-cc-pVTZ) predict four stable isomers of GeNO, six isomers of Ge2NO, and four isomers of Ge(NO)2, with linear GeNO, cyc-GeNGeO, and cyc-GeONNO having the least energies, respectively. The formation mechanisms of GeNO and ONGeNO are discussed. In addition, a weak line at 1417.0 cm−1 and two additional lines associated with minor matrix sites at 1423.0 and 1420.3 cm−1 are assigned to GeNO−
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number12337938
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Record identifier861f6ef2-27f6-4cfc-9dc9-ccd337108fa7
Record created2009-09-10
Record modified2017-03-23
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