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Full-Text Articles in Physical Sciences and Mathematics
Adsorption Of Tnt, Dnan, Nto, Fox7, And Nq Onto Cellulose, Chitin, And Cellulose Triacetate. Insights From Density Functional Theory Calculations, Guido Todde, Sanjiv K. Jha, Gopinath Subramanian, Manoj K. Shula
Adsorption Of Tnt, Dnan, Nto, Fox7, And Nq Onto Cellulose, Chitin, And Cellulose Triacetate. Insights From Density Functional Theory Calculations, Guido Todde, Sanjiv K. Jha, Gopinath Subramanian, Manoj K. Shula
Faculty Publications
Insensitive munitions (IM) compounds such as DNAN (2,4-dinitroanisole), NTO (3-nitro-1,2,4-triazol-5-one), NQ (nitroguanidine), and FOX7 (1,1-diamino-2,2-dinitroethene) reduce the risk of accidental explosions due to shock and high temperature exposure. These compounds are being used as replacements for sensitive munition compounds such as TNT (2,4,6-trinitromethylbenzene) and RDX (1,3,5-hexahydro-1,3,5-trinitro-1,3,5-triazine). NTO and NQ in IM compounds are more soluble than TNT or RDX, hence they can easily spread in the environment and get dissolved if exposed to precipitation. DNAN solubility is comparable to TNT solubility. Cellulosic biomass, due to its abundance in the environment and its chemical structure, has a high probability of adsorbing …
A Dft Study Of Vibrational Spectra And Mutagenicity Predictions Of Mononitrated Fluoranthenes [Abstract], Kefa Karimu Onchoke, Jorge Ojeda
A Dft Study Of Vibrational Spectra And Mutagenicity Predictions Of Mononitrated Fluoranthenes [Abstract], Kefa Karimu Onchoke, Jorge Ojeda
Faculty Publications
No abstract provided.
Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Cheettu Ammal, P. Venuvanalingam
Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Cheettu Ammal, P. Venuvanalingam
Faculty Publications
Ab initio and DFT computations have been carried out on LiF and HF complexes of a set of n-donors viz. trimethylamine, dimethyl ether and dimethyl sulfide with a 6-31++G(d,p) basis set. The effect of correlation has been included with MP2, MP4 and DFT calculations. NBO analyses of the wavefunctions have been performed to examine the intermolecular interaction at the orbital level. Calculations reveal that these donors form strong n→σ* complexes and computed binding energies of the (CH3)2O···HF complex agree very well with the experimental binding energies from IR spectroscopy. LiF forms stronger complexes than HF, …