Exploiting σ-hole interaction to design small uncharged ligand molecules to stabilize G-quadruplex-DNA: a computational study

Revealing the incorporation of an NH2group into the edge of carbon dots for H2O2sensingviathe C–N⋯H hydrogen bond interaction

“…88,89 Therefore, the BCP is the most representative point in the interatomic interaction region to investigate the characteristics of the corresponding chemical bonds, 90 and CP (3, −1) is known as the BCP. 91,92…”

“…However, when the ratio of | V / G | > 2, the interaction is covalent in nature, and when the ratio falls within the range of 1 and 2, an intermediate situation occurs where a non-covalent interaction predominates with partial covalency. 91,104 The BCP index values of 61, 67, and 51 all correlate to a | V / G | ratio between 1 and 2; this means that a non-covalent interaction predominates with partial covalency. It is dominated by the N⋯H bond interactions.…”

“…88,89 Therefore, the BCP is the most representative point in the interatomic interaction region to investigate the characteristics of the corresponding chemical bonds, 90 and CP (3, À1) is known as the BCP. 91,92 Based on the topological analysis, the BCP quantum mechanical parameters, such as charge density r (BCP) , Laplacian of the charge density r 2 r (BCP) , local potential energy density V (BCP) , local gradient kinetic energy density G (BCP) , and total energy density H (BCP) were subsequently calculated. The r (BCP) is frequently used to describe the strength of the interaction.…”