Computation of the Structure and Properties of Borane Reagents
Abstract
The focus of our research is to explore the effectiveness of some tested density functional methods to predict physical properties of borane reagents, in order to provide the chemist an accurate and computationally cheap method for identifying these compounds. From the inception of the hydroboration reaction in the mid 1950's, borane reagents have proven to be valuable synthetically and theoretically interesting. We wish to test some established hybrid exchange-correlation density functional methods such as B3LYP and Pople's EDF1 functional, and older non-hybrid functionals such a BLYP, against the standard and computationally expensive HF-MP2 method. In particular we focus on the prediction of vibrational spectra and thermodynamic quantities such as enthalpy of formation, which are easily compared to experimental data to verify the products of synthetic reactions. The research has focused thus far on methodologies suited for medium sized molecules with an upper limit of 25-30 atoms, applied to dialkylborane molecules. The goal of the project is the recommendation to the laboratory chemist of a method offering accuracy, reliability, and a minimum in computational costs for prediction of properties, and identification of medium sized borane compounds. In other words, we seek the method that will work best in general, not based on the interest of one specific research in borane compounds.
- Publication:
-
APS Division of Atomic, Molecular and Optical Physics Meeting Abstracts
- Pub Date:
- May 2002
- Bibcode:
- 2002APS..DMP.J6019T