A theoretical study on vomitoxin and its tautomers

2009-04-15
Türker, Burhan Lemi
Guemues, Selcuk
In the present work, the structural and electronic properties of vomitoxin (deoxynivalenol, a mycotoxin) and all of its possible tautomers have been investigated by the application of B3LYP/6-31 G(d,p) type quantum chemical calculations. According to the results of the calculations, tautomer V-4 has been found to be the most stable one among all the structures both in the gas and aqueous phases. The calculations also indicated that, vomitoxin and V-2 possess the deepest and the highest lying HOMO levels, respectively. Hence, V-2 is to be more susceptible to oxidations than the others. On the other hand, V-5(S) and vomitoxin have the lowest and the next lowest LUMO energies, respectively. Whereas, V-1 and V-2 possess quite highly lying (within the group) LUMO energy levels which result in comparatively unfavorable reduction potentials. Some important geometrical and physicochemical properties and the calculated IR spectra of the systems have also been reported in the study.
JOURNAL OF HAZARDOUS MATERIALS

Suggestions

Quantum chemical treatment of cyanogen azide and its univalent and divalent ionic forms
Türker, Burhan Lemi; Atalar, Taner (Elsevier BV, 2008-05-30)
An explosive material, cyanogen azide (CN4) and its univalent and divalent anionic and cationic forms have been studied quantum chemically by using different theoretical approaches. In this study, the structures considered have been screened for their relative stabilities. Also, they have been investigated whether the charged forms play a role in the usual explosion process or any electrical charging during storage cause explosion. Various quantum chemical properties are obtained and discussed. It has been ...
An ab initio study on ethylenedinitramine and its monovalent ions
Türker, Burhan Lemi (Elsevier BV, 2005-02-14)
An explosive material, ethylenedinitramine (EDNA), its mono and di aci forms, as well as its monovalent cation and anion forms have been considered for 6-31G (UHF) type ab initio quantum chemical treatment in order to investigate the stability of EDNA in the neutral form and when charges develop on it exposed to electrical fields during the storage, handling or explosion process. The calculations indicate stable species. The aci forms are less stable than EDNA itself and the anion form is more stable than t...
Quantum chemical study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) and some of its constitutional isomers
Türker, Burhan Lemi; Atalar, Taner (Elsevier BV, 2006-10-11)
Presently, certain isomeric compounds of NTO and their tautomers have been investigated by performing density functional theory (DFT) calculations at B3LYP/6-31G(d,p) and ROB3P86/6-311G(d,p) levels and also ab initio calculations at RHF/6-311G(d,p) level. The optimized geometries, vibrational frequencies, electronic structures and some thermodynamical values for the presently considered NTO isomers have been obtained in their ground states. Also, detonation performances were evaluated by the Kammlet-Jacobs ...
Evaluation of PCB dechlorination pathways in anaerobic sediment microcosms using an anaerobic dechlorination model
Demirtepe, Hale; Kjellerup, Birthe; Sowers, Kevin R.; İmamoğlu, İpek (Elsevier BV, 2015-10-15)
A detailed quantitative analysis of anaerobic dechlorination (AD) pathways of polychlorinated biphenyls (PCBs) in sediment microcosms was performed by applying an anaerobic dechlorination model (ADM). The purpose of ADM is to systematically analyze changes in a contaminant profile that result from microbial reductive dechlorination according to empirically determined dechlorination pathways. In contrast to prior studies that utilized modeling tools to predict dechlorination pathways, ADM also provides quant...
Numerical prediction of steady-state detonation properties of condensed-phase explosives
Cengiz, F.; Ulaş, Abdullah (Elsevier BV, 2009-12-30)
Within the scope of this study, a computer code named BARUT-X has been developed to calculate the detonation properties of C-H-N-O based condensed-phase explosives using the Chapman-Jouguet (C-J) theory. Determination of the detonation properties is performed in chemical equilibrium and steady-state conditions. Unlike other codes in the literature which use steepest descent optimization method, BARUT-X uses a nonlinear optimization code based on Generalized Reduced Gradient algorithm to compute the equilibr...
Citation Formats
B. L. Türker and S. Guemues, “A theoretical study on vomitoxin and its tautomers,” JOURNAL OF HAZARDOUS MATERIALS, pp. 285–294, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57308.