Document Type

Article

Journal/Book Title

Structural Chemistry

Publication Date

4-25-2019

Publisher

Springer

Volume

30

Issue

3

First Page

1003

Creative Commons License

Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.

Last Page

1014

Abstract

(MY)6 clusters, with M = Zn and Cd and Y = O, S, Se, form double-layer drum-like structures containing M–Y covalent bonds. The positive regions near the M atoms attract the N atom of both NH3 and NMe3 so as to form a noncovalent M···N bond. This bond is quite strong, with interaction energies exceeding 35 kcal/mol. The bond strength diminishes with reduced electronegativity of the Y atom (O > S > Se) and is stronger for M = Zn than for Cd. Trimethylation of the base enhances the bond strength. The interaction is dominated by the electrostatic component which accounts for some 60–70% of the total attractive force. The interaction increases the highest occupied molecular orbital–lowest unoccupied molecular orbital gap by between 0.1 and 0.2 eV.

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