cation-pi-pianalysisMP2/6-311++G(d, p) calculations have been carried out on binary complexes formed by two aromatic benzene rings or a benzene ring and a cation (viz. Li+, Na+, K+, NH4+, PH4+, OH3+ and SH3+) to gauge at pi-pi and cation-pi interaction energy in these ...
Cation-pi and anion-pi interactionsIn this review, we analyze the interaction of ions with aromatic ringsFronteraQuioneroDeyàCation-pi and anion-pi interactions. Antonio Frontera,David Quinonero,Pere M. Deya. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE . 2011...
Energetically, cation-p interactions are comparable to or stronger than either a typical hydrogen bond or interaction between ion pairs (salt bridge) and thus make a significant contribution to the recognition and binding of ligands to their receptors and can be valuable when predicting drug-receptor...
The pi(+)-pi EDA interactions combine a cation-p force with a pp EDA force resulting from charge polarization of the rings quadrupole. Adsorption on a biochar and reference adsorbent graphite was conducted of triazine herbicides, substituted anilines, heterocyclic aromatic amines, and other amines ...
Combined Cation-pi and Anion-pi Interactions for Zwitterion RecognitionPerraud, ORobert, VGornitzka, HMartinez, ADutasta, J PPerraud O, Robert V, Gornitzka H, Martinez A, Dutasta J-P (2012) Combined cation–π and anion–π interactions for zwitterion recognition. Angew Chem Int Ed 51:...
Role of cation-pi interactions in the photodimerization of trans-4-styrylpyridines. In order to explore the contribution of the cation−π interaction in the photocyclodimerization of styrylpyridines, the effects of the acid concentratio... S Yamada,N Uematsu,K Yamashita - 《Journal of the Am...
Ruled out as predominant causes of solubility enhancement were monomer desolvation (i.e., "hydrophobic" effects), partitioning into micelles, pi-cation interactions, and pi-hydrogen bonding. Acceptor self-stacking and formation of higher-stoichiometry acceptor-donor complexes had to be considered in ...
The reliability of several density functional theory DFT) functionals and of the Willer-Plesset second-order perturbation theory calculations with modified basis sets (MP2(mod)) approach in describing cation-pi interactions is systematic... A Ferretti,M D'Ischia,G Prampolini - 《Journal of Physical...
THEORETICALINVESTIGATIONSOFPI-PIANDSULFUR-PIINTERACTIONSANDTHEIRROLESINBIOMOLECLUARSYSTEMSAThesisPresentedtoTheA..
The nature of the unusual cation-pi interactions between cations (H(+), Li(+), Na(+), Be(2+) and Mg(2+)) and the electron-deficient B=B bond of the triplet state HB=BH (3 Sigma g-) was investigated using UMP2(full) and UB3LYP methods at 6-311++G(2df,2p) and aug-cc-pV...