![Ab initio and DFT study on 1,4-dinitroglycoluril configurational isomers: cis-DINGU and trans-DINGU [An article from: Journal of Hazardous Materials]](https://www.ebooknetworking.net/books/B00/0P6/bigB000P6OVA4.jpg)
Ab initio and DFT study on 1,4-dinitroglycoluril configurational isomers: cis-DINGU and trans-DINGU [An article from: Journal of Hazardous Materials]
Book Details
Author(s)L. Turker, T. Atalar
PublisherElsevier
ISBN / ASINB000P6OVA4
ISBN-13978B000P6OVA6
AvailabilityAvailable for download now
Sales Rank99,999,999
MarketplaceUnited States 🇺🇸
Description
This digital document is a journal article from Journal of Hazardous Materials, published by Elsevier in 2006. The article is delivered in HTML format and is available in your Amazon.com Media Library immediately after purchase. You can view it with any web browser.
Description:
cis-1,4-Dinitroglycoluril (1,4-dinitrotetrahydroimidazo[4,5-d]imidazole-2,5-(1H,3H)-dione, C"4H"4N"6O"6, known as DINGU in the literature) is an important explosive regarded as one of the potential ingredients for LOVA (low vulnerability ammunition) applications. However, there is no study concerning trans-DINGU, to the best of our knowledge. Thus, in the present study the structural and electronic properties of the configurational isomers of DINGU (cis- and trans-isomers) have been investigated by performing density functional theory (DFT) calculations at B3LYP/6-31G(d,p), UB3LYP/6-31G(d,p) levels and also ab initio calculations at RHF/6-31G(d,p) and UHF/6-31G(d,p) levels. The optimized geometries, vibrational frequencies, electronic structures, and some thermodynamical values for the presently considered DINGU isomers have been obtained in their ground states. Comparing the calculated energy data (total electronic energy, heat of formation values and homolytic bond dissociation values of N-NO"2) and the calculated bond lengths, cis-DINGU was found to be a more stable molecule than the trans-isomer.
Description:
cis-1,4-Dinitroglycoluril (1,4-dinitrotetrahydroimidazo[4,5-d]imidazole-2,5-(1H,3H)-dione, C"4H"4N"6O"6, known as DINGU in the literature) is an important explosive regarded as one of the potential ingredients for LOVA (low vulnerability ammunition) applications. However, there is no study concerning trans-DINGU, to the best of our knowledge. Thus, in the present study the structural and electronic properties of the configurational isomers of DINGU (cis- and trans-isomers) have been investigated by performing density functional theory (DFT) calculations at B3LYP/6-31G(d,p), UB3LYP/6-31G(d,p) levels and also ab initio calculations at RHF/6-31G(d,p) and UHF/6-31G(d,p) levels. The optimized geometries, vibrational frequencies, electronic structures, and some thermodynamical values for the presently considered DINGU isomers have been obtained in their ground states. Comparing the calculated energy data (total electronic energy, heat of formation values and homolytic bond dissociation values of N-NO"2) and the calculated bond lengths, cis-DINGU was found to be a more stable molecule than the trans-isomer.
