Electrochemical sensing of heptazine graphitic C3N4 quantum dot for chemical warfare agents; a quantum chemical approach

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2for NH3gas detection

“…A literature review shows that a positive value of λ 2 is an indication of steric repulsion, which is a destabilizing interaction, while a negative value indicates an attractive force, which is a stabilizing interaction. 64 …”

“…A literature review shows that a positive value of l 2 is an indication of steric repulsion, which is a destabilizing interaction, while a negative value indicates an attractive force, which is a stabilizing interaction. 64 From the calculated values of r(r), V 2 r(r), V(r), G(r), E(r) and l 2 for the MoS 2 doped surface and the adsorbed gas summarized in Table 6, negative values of H(r) were observed from N 40 -N 37 , Mo 8 -S 11 /H 37 and Si 36 -N 38 , indicating that the interactions at these points were covalent; whereas other bond formations had positive values, indicating strong electrostatic bonding. The density of all electrons of the studied surface was observed to be in the order of 0.993 a.u.…”

Chiral Recognition of Amino Acids Using CC2 Porous Organic Cages

“…The (λ 2 )­ρ value smaller than −0.01 a.u. shows weak van der Waals interactions and H-bonding, and this appears as a blue patch in the RDG graph . Bader’s quantum theory of atoms in molecules (QTAIMs) are used for the further quantification of the interactions.…”

“…shows weak van der Waals interactions and H-bonding, and this appears as a blue patch in the RDG graph. 45 Bader's quantum theory of atoms in molecules (QTAIMs) are used for the further quantification of the interactions. The bond critical points (BCPSs) are noted to estimate the interactions.…”

Highly sensitive and selective detection of triphosgene with a 2-(2′-hydroxyphenyl)benzimidazole derived fluorescent probe

“…Compared with conventional gas/liquid chromatography 5 and electrochemical methods 6 with high cost and complicated sample preparation, fluorescent detection methods are well developed and widespread due to their low cost, easy operation and high sensitivity and selectivity. 7 In the past decades, numerous fluorescent probes have been reported for the detection of phosgene.…”