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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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Bibliografske podrobnosti
izdano v:J Chem Phys
Main Authors: Barone, Vincenzo, Biczysko, Malgorzata, Bloino, Julien, Puzzarini, Cristina
Format: Artigo
Jezik:Inglês
Izdano: 2014
Teme:
Online dostop: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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