ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
amineborane.pdf (637.57 kB)

Theoretical analysis of ammoniaborane and alkylammoniaborane at the solid state

preprint
submitted on 02.12.2017, 08:07 and posted on 05.12.2017, 17:05 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.

Funding

not funded

History

Topic

  • Computational chemistry and modeling

Email Address of Submitting Author

mendezm82161@gmail.com

Institution

Not affiliated

Country

Mexico

ORCID For Submitting Author

0000-0002-0961-0396

Declaration of Conflict of Interest

no conflict of interest

Exports

Logo branding

Exports