2019年12月27日 · In this work, we combined the mutant cycle experiments and molecular dynamics (MD) simulations to characterize C−H∙∙∙π and N−H∙∙∙π interactions and their cooperativity in two model proteins. It is...

2024年8月23日 · π-Stacking, a type of noncovalent interactions involving aromatic residues, plays an important role in protein folding and function. In this work, an attempt has been made to measure CH/π and NH/π stacking interactions in a protein in Escherichia coli cells using a combined double-mutant cycle and nuclear magnetic resonance spectroscopy method.

2000年9月26日 · The CH⋯N interaction between F n H 3−n CH (proton donor) and NH 3, CH 3 NH 2, and CH 2 NH (acceptor) is examined by ab initio calculations and compared with the comparable CH⋯O systems. The interaction is strengthened by 1.2 kcal/mol with each F added to the donor, slightly larger than the 1.0 kcal/mol increment for CH⋯O.

2022年11月2日 · Owing to the cooperative role of NH···N, CH···O and CH···π interactions, the observed molecular duplexes are robust supramolecular synthons, responsible for guiding the three-dimensional structures of synthesized triazine derivatives.

2019年5月6日 · Since the contribution of the H-Cl bond to the enthalpy is the same for all three, we can focus on the C-H, N-H and O-H bonds alone. Now, the stronger the bond, the more energy it would need, and hence make a positive contribution to the enthalpy change.

用电子相关耦合簇方法CCSD(T)和aug-cc-pVTZ基函数计算研究了CH, NH和OH自由基分子基态与低激发态的结构与势能函数，导出了分子的光谱数据.结果表明，CH, NH和OH自由基分子基态分别为X2Π，X3Σ和X2Π，基态与低激发态的势能函数均可用Murrell-Sorbie function来表达.CH自由基 ...

氧化CH / NH交叉偶联是构造CN键的最经济的原子方法之一。 但是，传统的氧化CH / NH交叉偶联要么需要使用强氧化剂，要么需要较高的反应温度，这使得难以耐受氧化还原活性官能团。 本文中，我们描述了富电子芳烃与二芳基胺衍生物之间无外部化学氧化剂的电氧化CH / NH交叉偶联。 在不分开的电解条件下，由具有高官能团耐受性的富电子芳烃和二芳基胺衍生物生产了一系列三芳基胺衍生物。 两个偶联伙伴在氧化CH / NH交叉偶联中都具有氧化还原活性，这使得CN键的形 …

2004年9月1日 · This procedure employs heterogeneous platinum or platinum/rhodium catalysts for the generation of hydrogen cyanide from CH 4 and NH 3 at elevated temperatures, reaction 2 [19], [20], [21].

2005年6月2日 · The influence of substituents on cooperativity between CH···π and N···H hydrogen bonds in a T-shaped configuration: X-benzene⊥(FH···pyrazine···HF) complexes as a working model. Structural Chemistry 2016, 27 (5) , 1521 …

2006年1月1日 · nh和ch基态电子状态一致.对ch,nh和oh自 由基分子,与基态具有不同多重性的最低激发态,绝 热激发能依次增大,说明电子激发CH,NH和OH