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Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane and trans-2,3-dimethyloxirane

Oxirane derivatives are the most used benchmarks for chiroptical spectroscopies in view of their small size and relative rigidity. The molecular structure, vibrational harmonic and anharmonic frequencies, and infrared intensities of the ground electronic states are analyzed in this paper. Equilibriu...

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Bibliografiske detaljer
Udgivet i:J Chem Phys
Main Authors: Barone, Vincenzo, Biczysko, Malgorzata, Bloino, Julien, Puzzarini, Cristina
Format: Artigo
Sprog:Inglês
Udgivet: 2014
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4612369/
https://ncbi.nlm.nih.gov/pubmed/25053301
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4887357
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