Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics.
نویسندگان
چکیده
Path integral molecular dynamics and experimental NMR data are used to investigate resonance-assisted hydrogen bonds (RAHBs). When nuclear delocalisation is included in chemical shift calculations, the agreement with experiment is excellent, while static calculations show very poor performance. The results support the concept of RAHB, which has recently been questioned.
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ورودعنوان ژورنال:
- Chemical communications
دوره 51 73 شماره
صفحات -
تاریخ انتشار 2015