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Vibrational investigation of 1-cyclopentylpiperazine: A combined experimental and theoretical study

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Abstract

FT-IR and Raman spectra of 1-cyclopentylpiperazine (1cppp) have been experimentally examined in the region of 4000-200 cm−1. The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding vibrational assignments of 1cppp (C9H18N2) are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with 6-31++G (d, p) basis set. On the basis of potential energy distribution (PED) reliable vibrational assignments have been made and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1cppp have been predicted. Calculations are employed for four different conformations in C1 and Cs point groups of 1cppp in gas phase. Comparison between the experimental and theoretical results indicates that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and the structural parameters, vibrational frequencies and assignments. Furthermore, C1 (equatorial-axial) point group has been found as the most stable conformer of 1cppp.

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Authors and Affiliations

  1. Department of Physics, Science Faculty, Anadolu University, Eskişehir, 26470, Turkey

    Özge Bağlayan, Özgür Alver & Mustafa Şenyel

  2. Institute of Physics and Biophysics, Faculty of Science, University of South Bohemia, České Budějovice, 37005, Czech Republic

    Gürkan Keşan

  3. Department of Physics, Dumlupınar University, Kütahya, 43100, Turkey

    Cemal Parlak

Authors
  1. Özge Bağlayan
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  2. Gürkan Keşan
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  3. Cemal Parlak
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  4. Özgür Alver
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  5. Mustafa Şenyel
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Correspondence to Gürkan Keşan.

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Bağlayan, Ö., Keşan, G., Parlak, C. et al. Vibrational investigation of 1-cyclopentylpiperazine: A combined experimental and theoretical study. Sci. China Phys. Mech. Astron. 57, 1654–1661 (2014). https://doi.org/10.1007/s11433-013-5313-0

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  • DOI: https://doi.org/10.1007/s11433-013-5313-0

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