Possibility of cyclic transition states of nitroglycerine

Date

2004-07-26

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

150
views

0
downloads

The possibility of six-membered cyclic transition states involving the oxygen atom of a nitro group of nitroglycerine molecule and the hydrogen atom at the a-position to the nitro group considered is investigated quantum chemically by using AMI (UHF) type semiempirical calculations. The results indicate that such kind of structures are stable and exothermic in nature.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62275

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.03.037

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

The positional effect of dodecagonal holes on C-56 structure Türker, Burhan Lemi (Elsevier BV, 2004-05-14) Some C-56 isomers obtained theoretically from C-60 structure by deleting two C-2 units and bonds adjacent to those have been subjected to AM1 (UHF) type semiempirical quantum chemical calculations. Positional effects of dodecagonal (cyclododecahexaene rings) holes on the stabilities are discussed in the case of neutral as well as monovalent cationic form of these species which are all stable but endothermic in nature.
The ortho- to meta- isomerization of dicarba-closo-dodecaborane Türker, Burhan Lemi (Elsevier BV, 2003-08-01) By means of AMI(RHF) type semiempirical quantum chemical calculations, the conversion of ortho- dicarba-closododecaborane to its meta- isomer is throughly investigated by considering two intermediate structures previously proposed.
Theoretical investigation of sulforaphane molecule Erkoç, Şakir; Erkoc, F (Elsevier BV, 2005-02-14) The structural and electronic properties of the broccoli sulforaphane molecule have been investigated theoretically by performing semi-empirical molecular orbital (PM3) and density functional theory calculations. The geometry of the molecule has been optimized by PM3 method and the electronic properties and the vibrational spectra of the molecule have been calculated by density functional theory in its ground state.
Theoretical investigation of hydroxytyrosol and its radicals Erkoc, F; Keskin, N; Erkoç, Şakir (Elsevier BV, 2003-05-05) The structural and electronic properties of hydroxytyrosol, its three radical isomers, and its three analogues hydroxytyrosol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method.
Structural and electronic properties of HEME and HEME-X; X = O-2, CO, NO Erkoç, Şakir; Erkoc, F (Elsevier BV, 2001-07-16) The structural and electronic properties of HEME and HEME-X (X = O-2, CO, NO) have been investigated theoretically by performing semi-empirical molecular orbital theory at the level of PM3 calculations. The optimized structure and the electronic properties of the molecules are obtained.

Citation Formats

B. L. Türker, “Possibility of cyclic transition states of nitroglycerine,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 15–19, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62275.