Contemplation on Some Prismatic Polynitrogen Structures - A DFT Treatment

Date

2019-10-14

Author

Türker, Burhan Lemi

Metadata

Show full item record

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

Item Usage Stats

146
views

0
downloads

Polynitrogen compounds, are rare molecules having only nitrogen atoms. In recent years, they have been considered as promising candidates of clean (green) high energy density materials. They possess high energy content and their sole decomposition product is N-2. Presently some prismatic polynitrogen structures (N-6 - N-14) are considered within the limitations of density functional theory at the levels of B3LYP/6-311++G(d,p) and B3LYP/cc-PVTZ. The calculations reveal that they are all highly endothermic but stable. Certain quantum chemical properties, IR and UV/Vis spectra are reported. Homolytic bond cleavage of top rings are considered. Then, the transition state and activation energies, and also homolytic bond dissociation energies for the top rings have been calculated at the level of UB3LYP/6-311++G(d,p). Also NICS(0) values have been calculated at the level of B3LYP/6-311++G(d,p). The results indicate that N-6 and N-10 have aromatic and nonaromatic top (and also base) rings, respectively. All the rest of the structures have antiaromatic rings (all the structures have antiaromatic N-4 rings).

Subject Keywords

Inorganic Chemistry

URI

https://hdl.handle.net/11511/62292

Journal

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

DOI

https://doi.org/10.1002/zaac.201900131

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

ENANTIOSELECTIVE OXIDATION OF THIOANISOLE TO METYL PHENYL SULFOXIDE BY CHIRAL COMPOUNDS BEARING N-Cl BOND İPEK, HALİL; Akdağ, Akın (Informa UK Limited, 2015-08-03) Chiral sulfoxides are used in asymmetric synthesis and are present in various biologically active compounds. Asymmetric synthesis of the sulfoxides has been performed by chiral metal complexes and non-metals containing peroxide and oxide moieties. In this study, a new metal free method has been developed to oxidize thioanisole into methyl phenyl sulfoxide with easily accessible chiral compounds carrying N-Cl bond. For this purpose, chiral amine and amide bearing reagents were synthesized and chlorinated by ...
Rhodium(0) nanoparticles supported on hydroxyapatite: preparation, characterization and catalytic use in hydrogen generation from hydrolysis of hydrazine borane and ammonia borane Çelik, Derya; Özkar, Saim; Department of Chemistry (2012) This dissertation presents the preparation and characterization of rhodium(0) nanoparticles supported on hydroxyapatite, and investigation of their catalytic activity in hydrogen generation from the hydrolysis of hydrazine-borane and ammonia-borane. Rh+3 ions were impregnated on hydroxyapatite by ion-exchange; then rhodium(0) nanoparticles supported on hydroxyapatite were formed in-situ during the hydrolysis of hydrazine-borane at room temperature. The rhodium(0) nanoparticles supported on hydroxyapatite we...
Electrochemistry of nickel(II) complexes with N,N'-bis(3,5-di-tert-butylsalicylidene)polymethylenediamines Ozalp-Yaman, S; Kasumov, VT; Önal, Ahmet Muhtar (Elsevier BV, 2005-10-03) The electrochemical oxidation of several N,N'-polymethylenebis(3,5-di-tert- butylsalicylaldiminato)nickel(II) complexes, Ni(L-x), has been studied by cyclic voltammetry and in situ UV-Vis spectroscopy in DMF Cyclic voltammograms of Ni(L-x) (x = 1-4) complexes displayed two-step oxidation processes under nitrogen gas atmosphere. The first oxidation peak potentials of all the Ni(II) complexes corresponds to the reversible one-electron oxidation process of the metal center, yielding Ni(III) species. EPR spectr...
On-line preconcentration, speciation and determination of chromium by flame atomic absorption spectrometry(faas) and chemiluminescence Sürdem, Sedat; Volkan, Mürvet; Department of Chemistry (2004) Toxicological studies have shown that the degree of toxicity of some elements depends on the chemical form in which the element is present. Chromium (III) is considered as an essential micronutrient for human whereas chromium (VI) is a potentially carcinogenic agent. So the speciation of inorganic chromium in environmental samples is required for accurate assessment of pollution levels. The chromium content in natural water is usually very low, and a preconcentration is often necessary prior to the determin...
Asymmetric synthesis of chiral camphor fused pyridine type novel organocatalysts Küçükdişli, Murat; Tanyeli, Cihangir; Department of Chemistry (2009) Chiral pyridines as organocatalysts have been used in asymmetric organic synthesis in recent years. The asymmetric synthesis of camphor fused pyridine type novel organocatalysts were perfomed starting from cheap and easily available natural (+)-camphor. Using camphor fused pyridine skeleton, six organocatalysts 29, 32, 33, 38, 40, and 41were successfully synthesized. The first four nucleophilic and Lewis base catalysts 29, 32, and 33 are different P-oxides and P,N-dioxides which were tested in allylation of...

Citation Formats

B. L. Türker, “Contemplation on Some Prismatic Polynitrogen Structures - A DFT Treatment,” ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, pp. 1118–1126, 2019, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62292.