Experimental, DFT dimeric modeling and AIM study of H-bond-mediated composite vibrational structure of Chelidonic acid
Sign Up to like & getrecommendations! Published in 2019 at "Heliyon"
DOI: 10.1016/j.heliyon.2019.e01586
Abstract: The composite vibrational structure near 3650–3200 and 3000–2400 cm−1 in the observed IR absorption spectrum of Chelidonic acid has been explained in terms of intra- and inter-molecular −O−H∙∙∙O H-bonding attributed to monomer and dimer species… read more here.
Keywords: vibrational structure; bond; dimer species; composite vibrational ... See more keywords
Theoretical investigation of the vibrational structure of the Ar–CO2 complex
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Spectroscopy"
DOI: 10.1016/j.jms.2021.111512
Abstract: Abstract We develop a new flexible-monomer two-body ab initio potential energy surface (PES) for the Ar − CO 2 complex. The accuracy of this new potential function is validated by its agreement in the vibrational… read more here.
Keywords: co2 complex; structure co2; vibrational structure; energy ... See more keywords
Matrix isolation studies of vibrational structure of hemiporphycene
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.128497
Abstract: Abstract Parent, unsubstituted free base hemiporphycene, a constitutional isomer of porphyrin, was synthesized only a few years ago, and the detailed characterization of vibrational structure is lacking. We studied vibrations of hemiporphycene using site-selected fluorescence… read more here.
Keywords: matrix isolation; vibrational structure; isolation studies; studies vibrational ... See more keywords
Localized Normal Coordinates in Accurate Vibrational Structure Calculations: Benchmarks for Small Molecules.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00381
Abstract: The impact of localized CH-stretching normal coordinates in comparison to canonical normal coordinates on the performance of accurate vibrational structure calculations has been studied for simple molecules of up to eight atoms. Two aspects have… read more here.
Keywords: vibrational structure; accurate vibrational; normal coordinates; localized normal ... See more keywords
Vibrational structure analysis of cobalt fluoro-porphyrin surface coatings on gallium phosphide
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Porphyrins and Phthalocyanines"
DOI: 10.1142/s1088424618500906
Abstract: Grazing angle attenuated total reflectance Fourier transform infrared (GATR–FTIR) spectroscopy is used to characterize chemically modified gallium phosphide (GaP) surfaces containing grafted cobalt... read more here.
Keywords: vibrational structure; structure analysis; gallium; cobalt fluoro ... See more keywords