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• W2000757085 abstract "The single-point total energy (E) of several acyclic and cyclic oligomers of N-methylformamide (NMF) was computed by the first time without any geometrical restriction, using the B3LYP∕6-31G* method of the density functional theory in order to determine the effect of self-association on intramolecular geometrical parameters of cis- and trans-NMF, the intermolecular distances of the hydrogen-bonding chains formed by NMF as well as intermolecular association energies including couterpoise corrections. It is concluded that liquid NMF exists mainly as polymers formed by self-association of trans-NMF units, whereas the cis-NMF isomer occurs as isolated units inserted along the chains. These computational results are in accordance with the experimentally determined predominance (ca. 90%) of trans-NMF population by means of H1- NMR and other spectroscopic techniques, but in severe contradiction with a recent interpretation of x-ray diffraction data on liquid NMF, postulating a cyclic trimer of cis-NMF (c-C3) as the predominating species. The counterpoise-corrected values of the association energy, ΔE(CP), calculated for cyclic oligomers, increase with the polymerization degree (n) revealing a high grade of cooperative effect for amidic hydrogen-bonded chains. Noteworthy, the difference between the ΔE(CP) values of the cyclic cis- and trans-homooligomers of NMF is positive for n=2 and 3 but negative for n⩾4." @default.
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• W2000757085 date "2006-06-16" @default.
• W2000757085 modified "2023-10-13" @default.
• W2000757085 title "Density functional theory study of self-association of N-methylformamide and its effect on intramolecular and intermolecular geometrical parameters and the<i>cis</i>/<i>trans</i>population" @default.
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• W2000757085 doi "https://doi.org/10.1063/1.2204910" @default.
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