Correlation Between Molecular Charge Properties and Impact Sensitivity of Explosives: Nitrobenzene Derivatives

2021 ◽  
Vol 46 (2) ◽  
pp. 309-321
Author(s):  
Roberta Siqueira Soldaini Oliveira ◽  
Itamar Borges
Keyword(s):  
Impact Sensitivity ◽  
Molecular Charge

RDX/GAP-ETPE NANOCOMPOSITES FOR REMARKABLY REDUCED IMPACT SENSITIVITY

2016 ◽  
Vol 15 (3) ◽  
pp. 275-284
Author(s):  
Hequn Li ◽  
Chongwei An ◽  
Baoyun Ye ◽  
Wei Ji ◽  
Jingyu Wang
Keyword(s):  
Impact Sensitivity

Determination of Fragment Impact Sensitivity Prediction Methods

1983 ◽  
Author(s):  
Edmund Swider ◽  
Hyla Napadensky ◽  
Edward Hahn ◽  
Richard Rindner
Keyword(s):  
Impact Sensitivity ◽  
Prediction Methods

Polaronic and Bipolaronic Enhancement of Second Hyperpolarizabilities in Dithienyl Polyenes from Ab Initio Quantum Methods

1999 ◽  
Vol 597 ◽  
Author(s):  
Steven Trohalaki ◽  
Robert J. Zellmer ◽  
Ruth Pachter
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Valence Bond ◽  
Closed Shell ◽  
Functional Theory ◽  
Molecular Conformations ◽  
Hartree Fock ◽  
Molecular Charge ◽  
Field Methodology ◽  
Moller Plesset

AbstractSpangler and He [1,2] have shown that dithienyl polyenes form extremely stable bipolaronic dications when oxidatively doped in solution. Previous theoretical studies applied empirical methods to predict bipolaronic enhancement of hyperpolarizabilities for simple polyenes [3,4]. Here, we employ density functional theory to optimize the gas-phase molecular conformations of neutral, cationic, and dicationic forms of a series of dithienyl polyenes, where the number of ethene units, N, is varied from 1–5. Ab initio Hartree-Fock, generalized valence bond, configuration interaction, and Møller-Plesset calculations demonstrate that the dications are farily well described with a closed shell and therefore have little biradicaloid character. Second hyperpolarizabilities, γ, are subsequently calculated using ab initio Hartree-Fock theory and a finite field methodology. As expected, γ increases with the number of ethene units for a given molecular charge. The cations also show the largest increase in γ with N. For a given value of N, the cations display the largest γ values. However, if we treat the dication as a triplet, which might be present in solution, then it displays the largest γ.

Superstructures of donor packing arrangements in a series of molecular charge transfer salts

2004 ◽  
pp. 18 ◽  
Author(s):  
Hiroki Akutsu ◽  
Akane Akutsu-Sato ◽  
Scott S. Turner ◽  
Peter Day ◽  
Enric Canadell ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transfer Salts ◽  
Molecular Charge

A fluorogenic and chromogenic dual sensor for the detection of cyanide and copper(ii) in water samples and living cells

2016 ◽  
Vol 8 (38) ◽  
pp. 6909-6915 ◽  
Author(s):  
T. M. Ebaston ◽  
G. Balamurugan ◽  
S. Velmathi
Keyword(s):  
Charge Transfer ◽  
Detection Limit ◽  
Fluorescent Sensor ◽  
Aqueous Media ◽  
Living Cells ◽  
Dual Sensor ◽  
Molecular Charge ◽  
Intra Molecular Charge Transfer ◽  
Good Detection Limit ◽  
Good Detection

Here we describe a simple fluorescent sensor based on intra molecular charge transfer to detect cyanide in aqueous media selectively with a very good detection limit and cascade recognition of aq. copper(ii) ions.

Effect of molecular charge on para- and transcellular access of horseradish peroxidase into rat bile

Hepatology ◽  
1989 ◽  
Vol 9 (6) ◽  
pp. 866-871 ◽  
Author(s):  
William G. M. Hardison ◽  
Philip J. Lowe ◽  
Miya Shanahan
Keyword(s):  
Horseradish Peroxidase ◽  
Molecular Charge ◽  
Rat Bile

Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials

2009 ◽  
Vol 109 (7) ◽  
pp. 1547-1552 ◽  
Author(s):  
Hong Zhang ◽  
Frankie Cheung ◽  
Feng Zhao ◽  
Xin-Lu Cheng
Keyword(s):  
Impact Sensitivity ◽  
Band Gaps ◽  
Explosive Materials ◽  
Nitro Aromatic
Sign in / Sign up

Export Citation Format

Share Document