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- W2139834688 abstract "In this work, theoretical studies on the structure, molecular properties, hydrogen bonding, and vibrational spectra of the N-methylformamide–water (NMF···3H2O) complex will be presented. The molecular geometry was optimised by using Hartree–Fock (HF), second Moller–Plesset (MP2), and density functional theory methods with different basis sets. The harmonic vibrational frequencies are computed by using the B3LYP method with 6-311++G(d,p) as a basis set and then scaled with a suitable scale factor to yield good coherence with the observed values. The temperature dependence of various thermodynamic functions (heat capacity, entropy, and enthalpy changes) was also studied. A detailed analysis of the nature of the hydrogen bonding, using natural bond orbital (NBO) and topological atoms in molecules theory, has been reported." @default.
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- W2139834688 date "2014-09-03" @default.
- W2139834688 modified "2023-09-24" @default.
- W2139834688 title "Structural and spectroscopic investigation of the N-methylformamide–water (NMF···3H2O) complex" @default.
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- W2139834688 doi "https://doi.org/10.1080/00268976.2014.949891" @default.
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