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Theoretical studies on the structural properties of 2,3-bis(furan-2-yl)pyrazino-[2,3-f][1,10]phenanthroline

  • Structure of Organic Compounds: Calculations and Experiments
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Abstract

This paper reports the optimized geometrical parameters of the stationary point for 2,3-bis(furan- 2-yl)pyrazino[2,3-f][1,10]phenanthroline. The calculations are performed using the density functional theory (DFT) method at the B3LYP/ LanL2DZ level. Bond lengths and bond angles are determined for the compound and the amount of bond hybridization is calculated according to the natural bond orbital theory (NBO). The energy of frontier orbitals (HOMO and LUMO) are computed. In addition, the calculated data are accurately compared with the experimental results. This comparison shows that our theoretical data are in reasonable agreement with the experimental values.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran

    Z. Sadeghian

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  1. Z. Sadeghian
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Correspondence to Z. Sadeghian.

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Original Russian Text © 2015 Z. Sadeghian.

__________

The text was submitted by the authors in English. Translated from Zhurnal Strukturnoi Khimii, Vol. 56, No. 7, pp. 1359-1362, November-December, 2015.

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Sadeghian, Z. Theoretical studies on the structural properties of 2,3-bis(furan-2-yl)pyrazino-[2,3-f][1,10]phenanthroline. J Struct Chem 56, 1295–1298 (2015). https://doi.org/10.1134/S0022476615070094

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  • DOI: https://doi.org/10.1134/S0022476615070094

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