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The ability of Ex2Box4+ to interact with guests containing π-electron-rich and π-electron-poor moieties
(John Wiley and Sons Inc., 2018)
The effect of {O,N}=X⋯M={Ti,Zr,Hf} interactions on the sensitivity of C–NO2 trigger bonds in FOX-7: Approach based on the QTAIM/EDA-NOCV analysis
(Elsevier Inc., 2024-01)
The local chemical reactivity of FOX-7 (1,1-diamino-2,2-nitroethylene, also known as DADNE from DiAminoDiNitroEthylene) was elucidated through a quantitative study of the electrostatic potential on the molecular surface, ...
Estudo da estrutura eletrônica molecular de poliestananos alternados
(Florianópolis, SC, 2016)
Ciclofanos e Complexos de Ciclofanos com Cr(CO)3 Como Potenciais Reconhecedores de Ânions
(Florianópolis, SC, 2016)
Insights into bonding interactions and excitation energies of 3d-4f mixed lanthanide transition metal macrocyclic complexes
(2016)
In this contribution, a computational study of equatorial bound tetranuclear macrocycle (butylene linked) [LnZn(II)(3)(HOMBu)](3+) (Ln = La3+, Ce3+) complexes was carried out. Here, the electronic structure, bonding ...