Conformers of cis-N-methylacetamide
نویسندگان
چکیده
منابع مشابه
Solvent dependence of the N-methylacetamide structure and force field.
The N-methylacetamide molecule (NMA) is an important model for peptide and protein vibrational spectroscopy as it contains the main amide chromophore. In the past, some observed NMA geometry and spectral features could not be entirely explained at the harmonic level or by a single-conformer model. In particular, the spectra were found to be very dependent on molecular environment. In this work ...
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Our previously developed polarizable electrostatic model is applied to isolated N-methylacetamide (NMA) and to three hydrogen-bonded configurations of the NMA dimer. Two versions of the model are studied. In the first one (POL1), polarizability along the valence bonds is described by induced bond charge increments, and polarizability perpendicular to the bonds is described by cylindrically isot...
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The dielectric relaxation times τ and dipole moments μ of N-methylacetamide (NMA) mixed with N,N-dimethylformamide (DMF) in benzene solutions have been obtained using standard standing wave microwave techniques and Gopala Krishna’s single frequency (9.90 GHz) concentration variational method at 25, 30, 35, and 40 ◦C. The energy parameters (∆Hε , ∆Fε , ∆Sε ) for the dielectric relaxation process...
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Vibrational energy transfer of the amide I mode of N-methylacetamide (NMA) is studied theoretically using the vibrational configuration interaction method. A quartic force field of NMA is constructed at the B3LYP/6-31G+(d) level of theory and its accuracy is checked by comparing the resulting anharmonic frequencies with available theoretical and experimental values. Quantum dynamics calculation...
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ژورنال
عنوان ژورنال: Journal of Molecular Structure: THEOCHEM
سال: 1991
ISSN: 0166-1280
DOI: 10.1016/0166-1280(91)87010-j