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1-(3-trifluoromethylphenyl)piperazine (TFMPP) is one of the commonly abused drugs in the illicit drug market. Its detection or identification is important to investigate. In this work, density function theory (DFT) approach was used to analyse silicon or aluminium doped C60 fullerenes and TFMPP interactions for possible sensor applications. Stabilities of the investigated systems were examined in terms of the adsorption energies of TFMPP onto Si and Al decorated fullerenes. It was found that AlC59+TFMPP resulted in higher adsorption energies compared to SiC59+TFMPP. We also considered the band gap energy and concluded that Si and Al decorated fullerenes are sensitive to the presence of TFMPP in both the gas phase and aqueous medium.

Fullerenes and heteroatom doped fullerenes exhibit high potential as drug delivery agents in sensor technology and medical applications. We investigated, using density functional theory, the possible interaction sites and the nature of interaction, adsorption energy assessments, band gap energy evaluations, charge transfer analyses, and some diagnostic vibrational band assignments for valproic acid (VPA) and aluminum, silicon, and boron decorated fullerene systems. The present research shows that VPA has strong interaction with the doped fullerene cages particularly at its carbonyl edge. Therefore, these doped fullerenes can be suggested as possible drug delivery agents.

Piperazine and tetraone-related compounds are widely used in the drug industry. Heteroatom-doped fullerenes are studied as new types of sensor devices, and medical applications are studied as drug delivery vehicles. In this work, Si- or Al-doped C60 fullerenes and their interactions with piperazine-2,3,5,6-tetraone (ppto) molecule and some important structural or electronic properties were examined using the density functional theory (DFT). Results indicate that doped C60 fullerenes might be used to diagnose the presence of ppto as delivery vehicle and sensor because of their high adsorption energies and change of band gap energies.

The effects of halogen and solvent on the conformation and NH stretching of 1,1-dihalogeno-heptan-1-amines [CH3(CH2)5CX2NH2; X=F, Cl or Br] were investigated using the density functional theory method. The functional used was B3LYP employing the 6-31++G(d,p) basis set for all atoms. Computations were carried out for ten possible conformational isomers of the compounds, in the gas phase and both in a non-polar solvent (benzene) and in a polar solvent (methanol). This research work indicates that both the halogen and the medium affect conformational preference, geometrical parameters and NH vibrational frequency. The findings of this work can be useful to those systems involving changes in the conformations analogous to the compounds studied., (Copyright © 2014 Elsevier B.V. All rights reserved.)

Molecular structure and properties of 1-(2-hydroxy-4,5-dimethylphenyl)ethanone were experimentally investigated by X-ray diffraction technique and vibrational spectroscopy. Experimental results on the molecular structure of the reported compound were supported with computational studies using the density functional theory (DFT), with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311+G(3df,p) basis set. Potential energy distribution (PED) and potential energy surface (PES) analyses were performed to identify characteristic frequencies and reliable conformational analysis correspondingly. The compound crystallizes in monoclinic space group C2/c with the CO up-OH down conformation. There is a good agreement between the experimentally determined geometrical parameters and vibrational frequencies of the compound to those predicted theoretically., (Copyright © 2015 Elsevier B.V. All rights reserved.)

New Hofmann type clathrates in the form of M(pp)(2)Ni(CN)(4)·2G (where pp = 1-phenylpiperazine, G = 1,4-dioxane and M = Ni, Co or Cd) have been prepared in powder form and their FT-IR and FT-Raman spectra are reported. The results suggest that the present compounds are similar in structure to the Hofmann type clathrates and their structures consist of conjugated polymeric layers of |M-Ni(CN)(4)|(∞) with the pp bound to the metal (M) atom., (Copyright © 2011 Elsevier B.V. All rights reserved.)