σ-Holes and Si···N intramolecular interactions

• Published in: Journal of molecular modeling Vol. 25; no. 4; pp. 101 - 12
• Main Authors: Murray, Jane S., Politzer, Peter
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.04.2019; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Dependence; Molecular Medicine; Nitrogen; Original Paper; Silicon; Theoretical and Computational Chemistry; Tim Clark 70th Birthday Festschrift; Intramolecular noncovalent interactions; σ-Holes; Si···N interactions; Electrostatic potentials; Tetrel bonds

We report a computational study of two series of molecules, one having the Si–O–N linkage and the other with the Si–(CH 2 ) n –N linkage, where n  = 1–4. The silicons have various substituents—combinations of H, CH 3 , F, Cl and CF 3 . Many of these compounds have been prepared and characterized exp...