The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties

• Published in: Theoretical chemistry accounts Vol. 139; no. 2
• Main Authors: Bartashevich, Ekaterina V., Matveychuk, Yury V., Mukhitdinova, Svetlana E., Sobalev, Sergey A., Khrenova, Maria G., Tsirelson, Vladimir G.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.02.2020; Springer Nature B.V
• Subjects: Atomic properties; Atomic/Molecular Structure and Spectra; Binding energy; Chemical bonds; Chemical Concepts from Theory and Computation; Chemistry; Chemistry and Materials Science; Critical point; Electron density; Electronic properties; Inorganic Chemistry; Mathematical models; Organic Chemistry; Parameters; Physical Chemistry; Potential energy; Principles; Regular Article; Theoretical and Computational Chemistry; Trends; Electrostatic interactions; Halogen bond; Chalcogen bond; Noncovalent interactions; Pnictogen bond
• ISSN: 1432-881X; 1432-2234
• DOI: 10.1007/s00214-019-2534-y

We disclose the common trends for relationships between the binding energy and the local electronic properties at the bond critical points of electron density for the halogen, chalcogen, and pnictogen bonds in molecular complexes. Variations in the sorting principles for noncovalent bonds in which the electrophilic site delivered by the P, As, S, Se, Cl, Br atoms are studied. Electronic kinetic and potential energy densities give regularly changing parameters in the single-factor models «binding energy versus local electronic property» only if a sort of electrophilic site provider is fixed. In contrast, the electrostatic potential and the potential acting on an electron in a molecule lead to the common trends only if the nucleophilic molecule is fixed. The behavior of parameters in the single-factor models was also studied under the different sorting principles of noncovalent bonds in samples.