Background
Type: Article; Retracted Publication

RETRACTED: Ab initio and density functional study of electrical and thermochemical properties of mono-, di-, tri-, and tetrafluoropyrroles and their cations and anions (Retracted Article)

Journal: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (01661280)Year: 2005Volume: 713Issue: 1-3Pages: 43 - 49
Sabzyan, HSabzyan H.a Omrani A.
DOI:10.1016/j.theochem.2004.09.050Language: English

Abstract

Quantum mechanical ab initio and density functional theory methods have been used to describe electrical and thermochemical properties of all fluoropyrroles and their anions and cations. The study of electrical properties was based on the values of orbital energy spacings including HUMO-LUMO gap (HLG) and electronic spatial extent (ESE) calculated at DFT-B3LYP/6-31G** level of theory. Results of this computational study are compatible with the assumptions that electron transport occurs through the lowest unoccupied molecular orbital. and that the conduction barrier is determined by the molecular electrochemical potential. This study also shows that molecules become polarized and eventually charged as the applied external potential increases. Also. thermochemical properties of fluoropymoles have been calculated at room temperature (298.15 K) and at 373.15 K. Preliminary study on some representative fluoropyrroles has been carried out using U/RHF. MP2 and DFT-B3LYP methods with a variety of basis sets. However, only B3LYP/6-31G** calculations gave satisfactory results. Details of the computational techniques and geometry optimization procedures and some other characteristics of these compounds have been reported in [H. Sabzyan, A. Omrani, J. Phys. Chem. A. 107 (2003) 6476]. (C) 2004 Elsevier B.V. All rights reserved.


Author Keywords

fluoropyrrolesDFI-B3LYPHOMO-LUMO gapconductive polymer

Other Keywords

TORSION ANGLEPOLYPYRROLE