Interplay of Noncovalent Interactions in Ribbon-like Guanosine Self-Assembly: An NMR Crystallography Study
Interplay of Noncovalent Interactions in Ribbon-like Guanosine Self-Assembly: An NMR Crystallography Study
复制标题
DOI：
10.1021/acs.cgd.5b01440
复制
发表时间：
2015-11
影响因子：
3.8
通讯作者：
G. N. M. Reddy;Andrew Marsh;Jeffery T. Davis;S. Masiero;S. Brown
中科院分区：
文献类型：
--
作者：
G. N. M. Reddy;Andrew Marsh;Jeffery T. Davis;S. Masiero;S. Brown
NMR晶体学研究显示了分子间N-H···O、N-H···N、O-H···N、O-H····O和CH−π相互作用如何稳定三种不同鸟苷衍生物的带状超分子结构：鸟苷二水合物（G）、3′，5 ′-O-二丙醇脱氧鸟苷（dG（C3）2）和3′，5 ′-O-异亚丙基鸟苷半水合物（Gace）。实验固态1H NMR光谱获得在20 T使用快速魔角旋转（MAS），这里在75 kHz，提出了一个二水合物的G。对于每个鸟苷衍生物，特定的相互作用的作用是探测通过NMR化学位移计算使用密度泛函理论（DFT）规范，包括投影增强波（GIPAW）的方法为全晶体和提取的孤立的单分子。具体而言，分离的分子到完全晶体转化导致GIPAW计算的1H NMR化学位移的净变化，O-H···O高达8 ppm，N-H···N高达6.5 ppm，N-H···O氢键高达4.6 ppm;值得注意的是，存在...
An NMR crystallography study shows how intermolecular N–H···O, N–H···N, O–H···N, O–H···O, and CH−π interactions stabilize the ribbon-like supramolecular structures of three different guanosine derivatives: guanosine dihydrate (G), 3′,5′-O-dipropanolyl deoxyguanosine (dG(C3)2), and 3′,5′-O-isopropylideneguanosine hemihydrate (Gace). Experimental solid-state 1H NMR spectra obtained at 20 T using fast magic-angle spinning (MAS), here at 75 kHz, are presented for a dihydrate of G. For each guanosine derivative, the role of specific interactions is probed by means of NMR chemical shifts calculated using the density functional theory (DFT) gauge-including projector-augmented wave (GIPAW) approach for the full crystal and extracted isolated single molecules. Specifically, the isolated molecule to full crystal transformations result in net changes in the GIPAW calculated 1H NMR chemical shifts of up to 8 ppm for O–H···O, up to 6.5 ppm for N–H···N and up to 4.6 ppm for N–H···O hydrogen bonds; notably, the presence...