A novel molecular descriptor, TG index, for calculating the detonation properties of explosives

Date

2011-02-01

Author

Türker, Burhan Lemi
Gümüş, Selçuk

Metadata

Show full item record

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

Item Usage Stats

34
views

0
downloads

A novel molecular descriptor index, viz., TG index, has been defined for modeling and estimation of detonation parameters of explosives. The index is simple to calculate, unique for each molecule and is applicable to the heteroatom containing species. The results of the correlation analyses of the TG index with the explosion data indicate that the TG index can be a very successful tool for prediction of the detonation parameters of explosives, within the limit of very small percent errors.

Subject Keywords

Theoretical chemistry, Graph theory, Molecular descriptors, TG index, Detonation parameters, Explosives

URI

https://hdl.handle.net/11511/52693

Journal

INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

A highly substituted and fluorescent aromatic-fused imidazole derivative that shows enhanced antibacterial activity against methicillin-resistant Staphylococcus aureus (MRSA) Bulut, Onur; Öktem, Hüseyin Avni; Yilmaz, M. Deniz (Elsevier BV, 2020-11-01) A novel highly substituted and fluorescent aromatic-fused imidazole derivative has been synthesized by rational design. This novel fluorescent material acts as an alternative antibacterial agent against Gram positive bacteria strains. It shows superior antibacterial activity (with MIC value of 8 mu g/mL) against methicillin-resistant Staphylococcus aureus (MRSA) when compared with standard antibiotic drugs Ampicillin (with MIC value of 128 mu g/mL) and Kanamycin (with MIC value of > 512 mu g/mL). The intera...
A sensitive fluorescent chemosensor for anions based on a styryl-boradiazaindacene framework Coskun, Ali; Deniz, Erhan; Akkaya, Engin U. (Elsevier BV, 2007-07-30) Long wavelength emitting, extended conjugation boradiazaindacenes are novel dyes with considerable ICT character. By appending a dipicolylaminylethylamine group, the parent compound was transformed into a fluorescent dye with a strong chelating ability for Zn(II) ions. The zinc complex which has bright orange fluorescence, reversibly signals anions with very large changes in both the absorption and the emission spectra. The remarkable change in the emission intensity is explained in relation to the electron...
A novel topological index for coding of alternant systems Türker, Burhan Lemi (2003-06-01) Starting with the concept of T(A) graphs for alternant hydrocarbons, a novel topological index is defined. The index differentiates isomeric as well as isospectral molecules very well. The index is applicable to saturated or unsaturated systems and can be extended to heteroatom containing structures.
A new and efficient chemoenzymatic route to both enantiomers of alpha '-acetoxy and alpha '-hydroxy-alpha-methoxy cyclic enones Demir, Ayhan Sıtkı; Caliskan, Z; Aydin, AE; Bicer, I (Elsevier BV, 2006-03-06) A chemoenzymatic synthesis of both enantiomers of the pharmacologically interesting alpha'-acetoxy and alpha'-hydroxy-alpha-methoxy cyclic enones starting from alpha-hydroxy cyclic enones is described. Protection of 1,2-diketones, manganese(III) acetate-mediated acetoxylation followed by enzyme-mediated hydrolysis of alpha'-acetoxy enones gives acetoxy enones 3a-d and hydroxy enones 4a-d with high enantiomeric excesses (up to 99%) and good yields. The transesterification of rac-4b in the presence of DMAP af...
A novel multi-electrochromic polymer based on selenophene and benzotriazole via electrochemical and chemical polymerization Demir, Fatma; Keles, Duygu; Karabag, Aliekber; Çırpan, Ali; Toppare, Levent Kamil (Informa UK Limited, 2019-03-04) In this study, a novel donor-acceptor type monomer was designed based on selenophene and benzotriazole with a bulky pendant group and synthesized through Stille coupling reaction. The monomer was polymerized electrochemically by using cyclic voltammetry and also chemically by oxidation in the presence of FeCl3. Both polymers were then compared in terms of their optical properties, electrochemical and spectroelectrochemical behaviors, kinetic and colorimetric properties and surface morphologies. Independent ...

Citation Formats

B. L. Türker and S. Gümüş, “A novel molecular descriptor, TG index, for calculating the detonation properties of explosives,” INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, pp. 141–148, 2011, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/52693.