Electrostatic Potential and a Simple Extended Electric Dipole Model of Hydrogen Fluoride as Probes of Non-Bonding Electron Pairs in the Cyclic Ethers 2,5-Dihydrofuran, Oxetane and Oxirane

Anthony Legon, J Grant Hill

Research output: Contribution to journalArticle (Academic Journal)peer-review

Abstract

The electrostatic potential near to the oxygen atom in each of the cyclic ethers
2,5-dihydrofuran, oxetane and oxirane has been calculated by using a distributed multipole analysis
(DMA) of each molecule. The electrostatic potential energy V(f) of a unit non-perturbing positive
charge was calculated (via the DMA of the cyclic ether molecule) as a function of the angle f
between the C2 axis of the cyclic ether and a vector of length r from the O atom to the unit charge.
The resulting potential energy functions each has two equivalent minima. The angles fmin at the
minima are compared with the angles f0 and fe made by the O H bond with the C2 axes in the
cyclic ether HF complexes, as determined by rotational spectroscopy and ab initio calculations
at the CCSD(T)-F12c/cc-pVTZ-F12 level of theory, respectively. An electrostatic model of cyclic
ether HF complexes in which the DMA of the cyclic ether interacts with a simple extended electric
dipole representation of HF is also used to calculate the variation of the potential energy VHF(f) of
the HF molecule with f. The angles fmin generated by this model are also compared with f0 and
fe. The extent to which the electrostatic potential and the extended electric dipole HF model can be
used as probes for the directions of non-bonding electron pairs carried by O in these cyclic ethers
is discussed.
Keywords: hydrogen
Original languageEnglish
Pages (from-to)261-273
Number of pages13
JournalCrystals
Volume7
Publication statusPublished - 25 Aug 2017

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