Molecular electrostatic potential topology analysis of noncovalent interactions
Conspectus The topology of molecular electrostatic potential (MESP), V (r), derived from a
reliable quantum chemical method has been used as a powerful tool for the study of …
reliable quantum chemical method has been used as a powerful tool for the study of …
Nitrogen-doped fullerenes for CO 2 capture: A DFT study
The structural and electronic properties of several nitrogen-doped fullerenes, C60− 2nN2n
(n= 1–12), have been studied using density functional theory (DFT) at the M06L/6-311+ G …
(n= 1–12), have been studied using density functional theory (DFT) at the M06L/6-311+ G …
Metalloborospherenes with the stabilized classical fullerene-like borospherene B 36 as electric field manipulated second-order nonlinear optical switches
W Chen, J Liu, W Sun, H He, S Yu, Y Li… - New Journal of Chemistry, 2022 - pubs.rsc.org
For a new challenge of stabilizing a classical fullerene-like borospherene composed of five-
and six-membered rings, we take the lead to theoretically present a novel exohedral …
and six-membered rings, we take the lead to theoretically present a novel exohedral …
Polyanionic cyano-fullerides for CO 2 capture: a DFT prediction
The reaction of C60 fullerene with 'n'molecules (n= 1 to 6) of 1, 3-dimethyl-2, 3-dihydro-2-
cyano-imidazole (IMCN) results in the exothermic formation of imidazolium cation …
cyano-imidazole (IMCN) results in the exothermic formation of imidazolium cation …
Dehydrogenation of ammonia–borane to functionalize neutral and Li+-encapsulated C 60, C 70 and C 36 fullerene cages: a DFT approach
Mechanistic investigations into the functionalization of three fullerene cages, viz. C60, C70,
and C36 through dehydrogenation of ammonia–borane (AB) have been conducted using …
and C36 through dehydrogenation of ammonia–borane (AB) have been conducted using …
Fulleride‐metal η5 sandwich and multi‐decker sandwich complexes: A DFT prediction
Abstract The (C60CN)− formed by the reaction of CN− with fullerene shows high electron
rich character, very similar to C60˙−, and it behaves as a large anion. Similar to Cp−, the …
rich character, very similar to C60˙−, and it behaves as a large anion. Similar to Cp−, the …