Vibrational spectra and force fields of the simplest amides

Popov, E. M.; Zheltova, V. N.; Kogan, G. A.

doi:10.1007/bf00744594

Cited by 2 publications

(2 citation statements)

References 27 publications

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“…N -Methylformamide. A vibrational assignment is reported by Popov et al [ 70 ] for a single NMF conformer only. Since NMF molecules can form two non-equivalent conformations cis- and trans -regarded with respect to the mutual position of N-hydrogen and C-hydrogen atoms, we decided to adopt the scaled B3LYP-D3 frequencies for both conformers in all subsequent models to be able to follow the equilibrium conformation mixing model.…”

Section: Resultsmentioning

confidence: 99%

Thermodynamic Study of N-Methylformamide and N,N-Dimethyl-Formamide

Růžička,

Štejfa,

Červinka

et al. 2024

Molecules

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An extensive thermodynamic study of N-methylformamide (CAS RN: 123-39-7) and N,N-dimethylformamide (CAS RN: 68-12-2), is presented in this work. The liquid heat capacities of N-methylformamide were measured by Tian–Calvet calorimetry in the temperature interval (250–300) K. The vapor pressures for N-methylformamide and N,N-dimethylformamide were measured using static method in the temperature range 238 K to 308 K. The ideal-gas thermodynamic properties were calculated using a combination of the density functional theory (DFT) and statistical thermodynamics. A consistent thermodynamic description was developed using the method of simultaneous correlation, where the experimental and selected literature data for vapor pressures, vaporization enthalpies, and liquid phase heat capacities and the calculated ideal-gas heat capacities were treated together to ensure overall thermodynamic consistency of the results. The resulting vapor pressure equation is valid from the triple point to the normal boiling point temperature.

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Section: Resultsmentioning

confidence: 99%

Thermodynamic Study of N-Methylformamide and N,N-Dimethyl-Formamide

Růžička,

Štejfa,

Červinka

et al. 2024

Molecules

View full text Add to dashboard Cite

show abstract

“…N-Methylformamide. A vibrational assignment is reported by Popov et al [70] for a single NMF conformer only. Since NMF molecules can form two non-equivalent conformations cisand trans-regarded with respect to the mutual position of N-hydrogen and C-hydrogen atoms, we decided to adopt the scaled B3LYP-D3 frequencies for both conformers in all subsequent models to be able to follow the equilibrium conformation mixing model.…”

Section: Ideal-gas Heat Capacitiesmentioning

confidence: 94%

Thermodynamic Study of N-methylformamide and N,N-Dimethyl-Formamide

Růžička,

Štejfa,

Červinka

et al. 2024

Preprint

View full text Add to dashboard Cite

An extensive thermodynamic study of N-methylformamide (CAS RN: 123-39-7) and N,N-dimethylformamide (CAS RN: 68-12-2), is presented in this work. The liquid heat capacities of N-methylformamide were measured by Tian–Calvet calorimetry in the temperature interval (250 – 300) K. The vapor pressures for N-methylformamide and N,N-dimethylformamide were measured using static method in the temperature range 238 K to 308 K. The ideal-gas thermo-dynamic properties were calculated using a combination of the density functional theory (DFT) and statistical thermodynamics. A consistent thermodynamic description was developed using the method of simultaneous correlation, where the experimental and selected titerature data for vapor pressures, vaporization enthalpies, and liquid phase heat capacities and calculated ide-al-gas heat capacities are treated together to ensure overall thermodynamic consistency of the results. Resulting vapor pressure equation is valid from the triple point to the normal boiling point temperature.

show abstract

Vibrational spectra and force fields of the simplest amides

Cited by 2 publications

References 27 publications

Thermodynamic Study of N-Methylformamide and N,N-Dimethyl-Formamide

Thermodynamic Study of N-Methylformamide and N,N-Dimethyl-Formamide

<em></em>Thermodynamic Study of <em>N</em>-methylformamide and <em>N,N</em>-Dimethyl-Formamide

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