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All the calculations were performed with Gaussian 03 software (Version 6.0, Gaussian Inc., Wallingford, CT, USA). Geometry optimizations and vibrational frequency calculations were carried out via the density functional theory (DFT) BP86: Becke’s 1988 exchange functional [40] with Perdew’s correlation functional [41] using 6-31G∗ basis sets for C, H, O, B, F. This gave the charges of carbocation and the atoms’ distances.
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Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
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