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Influence of intermolecular hydrogen bonding on IR-spectroscopic properties of (R)-(−)-1-phenylglycinium hydrogen squarate monohydrate in solid-state. IR-LD, Raman spectroscopy and theoretical study |
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| Authors: | Tsonko Kolev |
| Affiliation: | aInstitute of Organic Chemistry, Bulgarian Academy of Sciences, Acad. G. Bonchev Str. build. 9, 1113 Sofia, Bulgaria bPlovdiv University “P. Hilendarski”, Faculty of Chemistry, Department of Organic Chemistry, 24 Tzar Assen Str., 4000 Plovdiv, Bulgaria |
| Abstract: | Influence of the intermolecular interactions in solid phase on the overlapped IR-spectroscopic pattern of (R)-(−)-1-phenylglycinium hydrogen squarate monohydrate is studied experimentally by means of a complex approach, including IR-LD spectroscopy of oriented solid-samples as suspension in nematic liquid crystal, reducing difference procedure for polarized spectra interpretation, deconvolution and curve-fitting procedures. Raman ones completes the IR-spectroscopic data. The experimental results are supported with theoretical ones and the calculated frequencies obtained on UHF/6-311++G** level of theory and basis and scaled with a factor of 0.8929 correlated well with experimental observed data, giving a standard deviation of 9 cm−1 for so-called non-characteristic bands. |
| Keywords: | (R)-(−)-1-Phenylglycinium hydrogen squarate monohydrate Solid state IR-LD study Raman spectroscopy Vibrational analysis Structure-spectroscopic properties |
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