English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

+para uma serie de ligantes fosforila, carbonila, imino e tiocarbonila substituidos na posicao para de um anel aromatico foi calculada com os metodos ab initio MP2/6-311+G(d,p), DFT B3LYP/6-311+G(d,p) e semi-empirico PM6. Cada serie de ligante e constituida pelos seguintes grupos substituidos na posicao para: NH 2 , OCH 3 , CH 3 , H, Cl, CN and NO 2 . A entalpia de interacao foi calculada para quantificar a afinidade dos ligantes para o cation Li + . Parâmetros geometricos e eletronicos foram correlacionados com a forca da interacao metal-ligante. A natureza eletronica dos grupos substituintes e o principal parâmetro que modula a intensidade da ligacao metal-ligante. Grupos doadores de eletrons tornam a entalpia de interacao mais exotermica, enquanto grupos aceptores de eletrons tornam a entalpia de interacao menos exotermica. Analise da decomposicao da energia mostra que os grupos substituintes modulam a intensidade da componente eletrostatica da interacao sem afetar a componente covalente. The affinity of the Li + cation for a set of para-substituted phosphoryl, carbonyl, imino and thiocarbonyl ligands was calculated with the ab initio MP2/6-311+G(d,p), DFT B3LYP/6311+G(d,p) and semi-empirical PM6 methods. Each set of ligand is constituted by the following para-substituted groups: NH 2 , OCH 3 , CH 3 , H, Cl, CN and NO 2 . The interaction enthalpy was calculated to quantify the affinity of the ligands for the Li + cation. Geometric and electronic parameters were correlated with the strength of the metal-ligand interaction. The electronic nature of the para-substituted group is the main parameter that modulates the intensity of the metalligand binding energy. Electron donor groups make the interaction enthalpy more exothermic, whereas electron acceptor groups make the interaction enthalpy less exothermic. The energy decomposition analysis shows that the para-substituted groups modulate the intensity of the electrostatic component of the interaction without affecting the covalent component.

journal of the brazilian chemical society

Ab Initio, DFT and semi-empirical studies on interactions of phosphoryl, carbonyl, imino and thiocarbonyl ligands with the li+ cation: affinity and associated parameters