alexa DFT, FT-Raman and FT-IR investigations of 1-cyclobutylpiperazine.
Pharmaceutical Sciences

Pharmaceutical Sciences

Pharmaceutica Analytica Acta

Author(s): Balayan O, Kaya MF, Parlak C, Senyel M

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Abstract FT-IR and FT-Raman spectra of 1-cyclobutylpiperazine (1cbpp) have been experimentally reported in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding vibrational assignments of 1cbpp (C(8)H(16)N(2)) are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments have been made on the basis of potential energy distribution (PED) and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1cbpp have been predicted. Calculations are employed for four different conformations of 1cbpp, both in gas phase and in solution. Solvent effects are investigated using chloroform and dimethylsulfoxide. All results indicate that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and the structural parameters, vibrational frequencies and assignments, IR and Raman intensities of 1cbpp are solvent dependent. Copyright © 2011 Elsevier B.V. All rights reserved. This article was published in Spectrochim Acta A Mol Biomol Spectrosc and referenced in Pharmaceutica Analytica Acta

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