English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The vibrational properties of neat liquid N-methylpyrrole were investigated. Quantitative near-infrared and mid-infrared spectra recordings including thin lm MIR transmission studies were performed. Basing on these data the optical constants of N-methylpyrrole in the 12500 560 cm−1 region were determined. The experiment was supported by an anharmonic analysis based on Moller Plesset perturbation theory and density functional theory level of theory, including the hybrid B2PLYP functional. Assignments of numerous bands observed in the liquid phase were proposed basing on potential energy distribution calculations and a comparison of experimental and simulated spectra was presented. The inaccuracy of static calculations in the reproduction of experimental spectrum in the C H stretching region has been observed and explained by the rotation of methyl group. A vibrational spectrum was therefore calculated by the use of Car Parinello molecular dynamics method for a better simulation of experimental spectrum. DOI: 10.12693/APhysPolA.124.115 PACS: 78.20.Bh, 78.20.Ci, 78.30.cb

Analysis of Infrared Spectra of Neat Liquid N-Methylpyrrole