A theoretical study on nitrourea and its tautomers

Date

2008-01-01

Author

Türker, Burhan Lemi
Gumus, Selcuk
Atalar, Taner
Atlanel, Sencer

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

249
views

0
downloads

In the present study, nitrourea and its possible tautomers have been subjected to theoretical analysis by performing Hartree-Fock and also density functional theory (DFT) calculations. The optimized geometries, vibrational frequencies, and some thermodynamical values for the presently considered species have been obtained in their ground states.

Subject Keywords

Physics and Astronomy (miscellaneous)

URI

https://hdl.handle.net/11511/56862

Journal

JOURNAL OF ENERGETIC MATERIALS

DOI

https://doi.org/10.1080/07370650801922419

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

A DFT Study on Nitro Derivatives of Pyridine Türker, Burhan Lemi; Gumus, Selcuk; Atalar, Taner (Informa UK Limited, 2010-01-01) The heat of formation values of all possible nitro derivatives of pyridine have been calculated by the application of various density functional theory (DFT) methods by a proper isodesmic reaction. The heat of formation data trends in series are found to be independent of the selected DFT method, although some differences have been observed in value. Total energies and nucleus-independent chemical shift (NICS(0)) values have also been calculated in order to jugde the aromatic stabilities for the nitropyridi...
A LOCAL CHARACTERIZATION OF SCHWARZSCHILD AND REISSNER METRICS GARCIARIO, E; KUPELI, DN (Springer Science and Business Media LLC, 1994-12-01) A local characterization of Schwarzschild and Reissner metrics is made by using the concepts of infinitesimal null anisotropy (or equivalently, infinitesimal isotropy) and weak affinity.
A First-Order Linear Model for the Estimation of Detonation Velocity Türker, Burhan Lemi (Informa UK Limited, 2011-01-01) A linear multivariable model has been derived for the estimation of detonation velocity. Then, its two simplified forms, first-order linear models, have been proposed as estimators of detonation velocities of a large population of explosives having different skeletal structures. Then, the models are analyzed mathematically and regression equations are obtained and discussed. The first model possesses two independent variables E/M and density, whereas the second one is based on E/M only. The total energy (E)...
A physical model for dimensional reduction and its effects on the observable parameters of the universe Karaca, Koray; Bayin, Selcuk (Springer Science and Business Media LLC, 2008-04-01) We construct a physical model to study the effects of dimensional reduction that might have taken place during the inflationary phase of the universe. The model we propose is a (1 + D)-dimensional (D > 3), nonsingular, spatially homogeneous and isotropic Friedmann model. We consider dimensional reduction to take place in a stepwise manner and interpret each step as a phase transition. Independent of the details of the process of dimensional reduction, we impose suitable boundary conditions across the transi...
Some further properties of the accelerated Kerr-Schild metrics Gurses, M; Sarıoğlu, Bahtiyar Özgür (Springer Science and Business Media LLC, 2004-02-01) We extend the previously found accelerated Kerr-Schild metrics for Einstein-Maxwell-null dust and Einstein-Born-Infeld-null dust equations to the cases including the cosmological constant. This way we obtain the generalization of the charged de Sitter metrics in static space-times. We also give a generalization of the zero acceleration limit of our previous Einstein-Maxwell and Einstein-Born-Infeld solutions.

Citation Formats

B. L. Türker, S. Gumus, T. Atalar, and S. Atlanel, “A theoretical study on nitrourea and its tautomers,” JOURNAL OF ENERGETIC MATERIALS, pp. 181–195, 2008, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56862.