Molecular association in deuterated liquid N-methylacetamide–water complex: Neutron diffraction and density functional theory study

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• 作者：Sahbi Trabelsi ; Salah Nasr ; Mohamed Bahri ; Marie-Claire Bellissent-Funel
• 关键词：NMA-W complex ; Local order ; H-bonding ; Neutron diffraction ; DFT
• 刊名：Journal of Molecular Structure
• 出版年：2007
• 出版时间：15 October 2007
• 年：2007
• 卷：842
• 期：1-3
• 页码：93-99
• 全文大小：400 K

文摘

A structural investigation of fully deuterated liquid N-methylacetmide–water complexes (NMA-W) is performed at 308 K and atmospheric pressure by using neutron diffraction in combination with a density functional theory (DFT). The data are analyzed to yield the molecular form factor F₁(Q) and the distinct pair correlation function g_L(r). DFT calculations are performed to examine some possible clusters that may describe the local arrangement in the liquid state. Neutron measurements can be interpreted in term of trans-NMA-3D₂O complex. In this model there are two water molecules hydrogen bonded to the CO oxygen and one to the N–H group. The intermolecular structure factor extracted from this cluster fairly agrees with the experimental one beyond Q = 3 Å⁻¹.