Theoretical Studies of the Structure Optimization, Frontier Orbitals and Properties of Bifluorene and Its Derivatives

Chem. J. Chinese Universities

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Theoretical Studies of the Structure Optimization, Frontier Orbitals and Properties of Bifluorene and Its Derivatives

WANG Ji-Fen^1,2*, FENG Ji-Kang²*

1. School of Urban Development and Environmental Engineering, Shanghai Second Polytechnic University, Shanghai 201209, China;
2. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China

Received:2006-11-28 Revised:1900-01-01 Online:2008-01-10 Published:2008-01-10
Contact: FENG Ji-Kang

Abstract

Abstract: The structures of bifluorene and its derivatives was optimized by the density functional theory with B3LYP/6-31G functional while their maximal absorption wavelength λ_abs were studied by employing the time dependent density functional theory(TD-DFT) and ZINDO. On the basis of fully optimized structures, the molecular orbitals of bifluorene and its derivatives DFE, DFA, DFBT, FDBO and FSCHD were analyzed by comparison. The derivatives DFE, DFA and DFBT were better conjugated and their HOMO-LUMO gaps were narrower than that of BF. So they were better conductor than BF. And the absorption spectra of them were red shifting. How-ever, FDBO and FSCHD were in the other way round. The thermochemical properties were studied in this paper and these properties were important to experiment. It is found that DFBT has the lowest total energy in these molecules from analyzing the thermochemical parameters.

Key words: Bifluorene derivative, Density functional theory, Frontier orbital, Structure and property

CLC Number:

O641

TrendMD:

WANG Ji-Fen^1,2*, FENG Ji-Kang²*. Theoretical Studies of the Structure Optimization, Frontier Orbitals and Properties of Bifluorene and Its Derivatives[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Studies of the Structure Optimization, Frontier Orbitals and Properties of Bifluorene and Its Derivatives

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