The general molecular orbital configuration interaction approach formulated by McConnell and others is used to express the hyperfine coupling matrix QAin t... Melchior,M. T. - 《Journal of Chemical Physics》 被引量: 28发表: 1969年 Orientation and alkylation effects on cation-pi interactions in aq...
pi-pi Interaction in pyridine dimer and trimer has been investigated in different geometries and orientations at the ab initio (HF, MP2) and DFT (B3LYP) levels of theory using various basis sets (6-31G, 6-31G, 6-311++G) and corrected for basis set superposition error (BSSE). While ...
pi-pi interaction, as an important weak interaction, extensively exists in an aromatic supramclecular system. The characters, types, valid parameters, examinable methods and influence factors are suinmarized for pi-pi interaction. In addition, some introduction is made for evolution of pi-pi inter...
pi-pi interactionCopolymerizationPolar monomerControl of branching densities of polyolefins by polymerization conditions is a great challenge in the field of alpha-diimine palladium catalyzed olefin (co)polymerization. In this contribution, a series of acenaphthene-based highly sterically hindered alpha-dii...
阳离子-π相互作用是富电子π系统(例如苯,乙烯,乙炔)和相邻阳离子(例如Li +,Na +)之间的非共价分子相互作用。 这种相互作用是单极(阳离子)和四极(π系统)之间非共价键的一个例子。 结合能非常重要,固溶相值(solution-phase values)与氢键和盐桥在同一数量级内。 与这些其他非共价键相似,阳离子-π相互作用在自...
应该不容易测出来，用分子模拟方法试试
摘要: The pi-pi interaction amplitudes have been calculated using a three coupled channel model both with and without constraints imposed by chiral models. Roy's equations have been used to compare the amplitudes and to study the role played by chiral constraints in the pi-pi interaction....
a Study of the pi - pi Interaction in Nuclear Matter Using the pi+ + a --> pi+ + pi± + a' Reaction 来自 ResearchGate 喜欢 0 阅读量: 7 作者: P Camerini 摘要:The pion-production pi+ A --> pi+ pi± A' reactions were studied on nuclei 2H, 12C, 40Ca and 208Pb at an ...
The binding interaction of the synthesized complex with protein (BSA) was also studied and KBSA was found to be 2.712 × 10 M 1. 展开 关键词: Dioxidovanadium(V) complex Crystal structure Pi-pi interaction BSA DOI: 10.1016/j.inoche.2017.09.016 年份: 2017 ...
Evaluating cation-pi and pi-pi interaction in proteins using various biophysical methods 来自 ResearchGate 喜欢 0 阅读量: 8 作者:J Shao,AMWH Thunnissen,J Broos 摘要: Biosynthetic incorporation of Trp analogs in a protein can help in its characterization using fluorescence spectroscopy and other ...