Theoretical analysis of ammoniaborane and alkylammoniaborane at the solid state

2017-12-05T17:05:23Z (GMT) by Mariano Méndez Chávez
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.