Theoretical analysis of ammoniaborane and alkylammoniaborane at the solid state

05 December 2017, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

This work deals with a benchmark for the calculation of the structural parameters of ammonia-borane and alkylammonia-borane at the solid state, using hybrid and GGA functionals in the framework of the Density Functional Theory as well as the use of Grimme's empirical dispersion. A comparison for some dimers of the aforementioned species, calculated at the gas-phase at the level MP2/aug-cc-pVTZ is discussed.

Keywords

amine-boranes
Solid-state electronic calculations
di-hydrogen bond
DFT
Chemistry

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