scholarly journals Experimental and computational study of the inclusion complexes of β-cyclodextrin with the chemical warfare agent soman (GD) and commonly used simulants

RSC Advances ◽  
2017 ◽  
Vol 7 (60) ◽  
pp. 38069-38076 ◽  
Author(s):  
Mark R. Sambrook ◽  
Jack C. Vincent ◽  
Jayne A. Ede ◽  
Ian A. Gass ◽  
Peter J. Cragg
Keyword(s):  
Inclusion Complexes ◽  
Computational Study ◽  
Inclusion Complexation ◽  
Chemical Warfare Agent ◽  
Chemical Warfare ◽  
Computational Approaches

The inclusion complexation of the Chemical Warfare Agent soman (GD) by β-cyclodextrin is studied by both experimental and computational approaches.

Decomposition of O,S-dimethyl methylphosphonothiolate by ammonia on magnesium oxide: a theoretical study of catalytic detoxification of a chemical warfare agent

2015 ◽  
Vol 17 (31) ◽  
pp. 20231-20249 ◽  
Author(s):  
Chandan Sahu ◽  
Deepanwita Ghosh ◽  
Kaushik Sen ◽  
Abhijit K. Das
Keyword(s):  
Magnesium Oxide ◽  
Theoretical Study ◽  
Computational Study ◽  
Chemical Warfare Agent ◽  
Chemical Warfare ◽  
Nano Crystalline ◽  
Mgo Surface

A computational study of the degradation of DMPT on the nano-crystalline MgO surface by NH3.

Solvolysis of chemical warfare agent VX is more efficient with hydroxylamine anion: A computational study

2009 ◽  
Vol 28 (2) ◽  
pp. 177-182 ◽  
Author(s):  
Md Abdul Shafeeuulla Khan ◽  
Manoj K. Kesharwani ◽  
Tusar Bandyopadhyay ◽  
Bishwajit Ganguly
Keyword(s):  
Computational Study ◽  
Chemical Warfare Agent ◽  
Chemical Warfare ◽  
Hydroxylamine Anion

Heat Exchange During Encapsulation in a Chemical Warfare Agent Protective Patient Wrap in Four Hot Environments

1987 ◽  
Author(s):  
Lou A. Stephenson ◽  
Margaret A. Kolka ◽  
Anne E. Allan ◽  
William R. Santee
Keyword(s):  
Heat Exchange ◽  
Chemical Warfare Agent ◽  
Chemical Warfare ◽  
Hot Environments

Evaluation of Silver-Exchanged Zeolites Under Development by University of Maine for Chemical Warfare Agent Decontamination Applications

2007 ◽  
Author(s):  
Mark D. Brickhouse ◽  
Teri A. Lalain ◽  
Terrence G. D'Onofrio ◽  
Lawrence R. Procell ◽  
Zachary B. Zander
Keyword(s):  
Chemical Warfare Agent ◽  
Chemical Warfare

Optimization of quantum-dot light source and detection of the simulants of chemical warfare agent

2021 ◽  
Vol 114 ◽  
pp. 110935
Author(s):  
Suhui Wang ◽  
Xu Zhang ◽  
Genwei Zhang ◽  
Tengxiao Guo ◽  
Xuequan Ding
Keyword(s):  
Quantum Dot ◽  
Light Source ◽  
Chemical Warfare Agent ◽  
Chemical Warfare

scholarly journals ß-Cyclodextrin Inclusion Complexes with Catechol-Containing Antioxidants Protocatechuic Aldehyde and Protocatechuic Acid—An Atomistic Perspective on Structural and Thermodynamic Stabilities

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3574
Author(s):  
Thammarat Aree
Keyword(s):  
Inclusion Complexes ◽  
Protocatechuic Acid ◽  
Inclusion Complexation ◽  
Geometry Optimization ◽  
Therapeutic Effects ◽  
Full Geometry Optimization ◽  
Oh Groups ◽  
X Ray ◽  
Protocatechuic Aldehyde ◽  
Crystal Contacts

Protocatechuic aldehyde (PCAL) and protocatechuic acid (PCAC) are catechol derivatives and have broad therapeutic effects associated with their antiradical activity. Their pharmacological and physicochemical properties have been improved via the cyclodextrin (CD) encapsulation. Because the characteristics of b-CD inclusion complexes with PCAL (1) and PCAC (2) are still equivocal, we get to the bottom of the inclusion complexation by an integrated study of single-crystal X-ray diffraction and DFT full-geometry optimization. X-ray analysis unveiled that PCAL and PCAC are nearly totally shielded in the b-CD wall. Their aromatic rings are vertically aligned in the b-CD cavity such that the functional groups on the opposite side of the ring (3,4-di(OH) and 1-CHO/1-COOH groups) are placed nearby the O6–H and O2–H/O3–H rims, respectively. The preferred inclusion modes in 1 and 2 help to establish crystal contacts of OH×××O H-bonds with the adjacent b-CD OH groups and water molecules. By contrast, the DFT-optimized structures of both complexes in the gas phase are thermodynamically stable via the four newly formed host–guest OH⋯O H-bonds. The intermolecular OH×××O H-bonds between PCAL/PCAC 3,4-di(OH) and b-CD O6–H groups, and the shielding of OH groups in the b-CD wall help to stabilize these antioxidants in the b-CD cavity, as observed in our earlier studies. Moreover, PCAL and PCAC in distinct lattice environments are compared for insights into their structural flexibility.

scholarly journals Acid is a potential interferent in fluorescent sensing of chemical warfare agent vapors

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Shengqiang Fan ◽  
Genevieve H. Dennison ◽  
Nicholas FitzGerald ◽  
Paul L. Burn ◽  
Ian R. Gentle ◽  
...  
Keyword(s):  
Chemical Warfare Agents ◽  
Chemical Warfare Agent ◽  
Chemical Warfare ◽  
Standard Laboratory ◽  
Care Needs ◽  
Fluorescent Sensing ◽  
Sensing Systems ◽  
Sensing Material ◽  
Fluorescence Change ◽  
Warfare Agents

AbstractA common feature of fluorescent sensing materials for detecting chemical warfare agents (CWAs) and simulants is the presence of nitrogen-based groups designed to nucleophilically displace a phosphorus atom substituent, with the reaction causing a measurable fluorescence change. However, such groups are also basic and so sensitive to acid. In this study we show it is critical to disentangle the response of a candidate sensing material to acid and CWA simulant. We report that pyridyl-containing sensing materials designed to react with a CWA gave a strong and rapid increase in fluorescence when exposed to Sarin, which is known to contain hydrofluoric acid. However, when tested against acid-free diethylchlorophosphate and di-iso-propylfluorophosphate, simulants typically used for evaluating novel G-series CWA sensors, there was no change in the fluorescence. In contrast, simulants that had been stored or tested under a standard laboratory conditions all led to strong changes in fluorescence, due to acid impurities. Thus the results provide strong evidence that care needs to be taken when interpreting the results of fluorescence-based solid-state sensing studies of G-series CWAs and their simulants. There are also implications for the application of these pyridyl-based fluorescence and other nucleophilic/basic sensing systems to real-world CWA detection.

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