Interaction between TNT and Melatonin-DFT Treatment

Türker, Burhan Lemi
Atalar, Taner
The interaction between TNT and a biologically important molecule-melatonin-has been investigated at the level of density functional theory. The calculations showed that these molecules in vacuum conditions orient themselves almost parallel, face to face with each other. Various energies, physico-chemical, and quantum chemical properties of the system are computed. The calculated electrostatic charges, UV, and NMR spectra show the presence of a strong interaction between TNT and melatonin. However, presently, the nature of this interaction (whether an intimate pair or donor acceptor type p-complex formation) is not clear.


Interaction of TNT and Aluminum - A DFT Treatment
Türker, Burhan Lemi (2015-02-01)
Within the constraints of density functional theory [UB3LYP/6-31G(d,p) and UB3LYP/6-31++G(d,p)], TNT/Al and TNT/2Al composites are investigated, considering various multiplicity states. Depending on the localization of aluminum atoms in space and multiplicity of the composite systems, the structure of TNT undergoes various degrees of perturbations. It was shown that the presence of aluminum atoms affects the bond lengths, electron population as well as the HOMO-LUMO energy gap of TNT. All these are thought ...
Effect of magnesium on FOX-7 and its tautomers-A DFT treatment
Türker, Burhan Lemi (2018-06-01)
FOX-7 and its cisoid and transoid 1,5-tautomers as well as magnesium composites of all have been investigated quantum chemically within the restrictions of density functional theory (B3LYP/6-311++G(d,p)). Certain physico-chemical and quantum chemical properties, energies, stabilities, calculated IR and UV-VIS spectra are discussed. The influence of magnesium atom is investigated. It has been found that in FOX-7 composites the magnesium is not a silent ingredient, but interacts with the organic constituents....
Effects of Water Related Defects on Pentacene and Picene Molecules
Pekoz, R.; Erkoç, Şakir (American Scientific Publishers, 2010-10-01)
The effect of water molecule related defects in two different kind of polyacene molecules, pentacene and picene, have been reported by means of density functional theory calculations. The structural and electronic properties of the oxygen-, hydrogen- and hydroxide-defected pentacene and picene molecules have been investigated. Defected pentacene molecules are found to be more stable than defected picene molecules by 0.02 eV. HOMO-LUMO energy differences of defected pentacene are larger than that of pure pen...
Epoxidation of Propylene on a [Ag14O9] Cluster Representing Ag2O (001) Surface: A Density Functional Theory Study
Fellah, Mehmet Ferdi; Önal, Işık (2012-01-01)
Density functional theory calculations were employed to study partial oxidation of propylene on a [Ag14O9] cluster representing Ag2O (001) surface for which positive effect for ethylene oxide formation has been reported in our earlier work at the same level of theory (Fellah et al., Catal Lett 141: 762, 2011). Propylene oxide (PO), propanal, acetone and G-allyl radical formation reaction mechanisms were investigated. P-allyl formation path and two propylene adsorption paths resulting in PO formation are com...
Quantum chemical calculations of warfarin sodium, warfarin and its metabolites
Tekin, Emine Deniz (Calisir); ERKOÇ, Figen; YILDIZ, İLKAY; Erkoç, Şakir (2008-07-01)
The structural, vibrational and electronic properties of warfarin sodium, warfarin and its metabolites have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (AM1), and density functional theory calculations. The geometry of the molecules have been optimized, the vibrational dynamics and the electronic properties of the molecules have been calculated in their ground state in gas phase.
Citation Formats
B. L. Türker and T. Atalar, “Interaction between TNT and Melatonin-DFT Treatment,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 615–625, 2012, Accessed: 00, 2020. [Online]. Available: