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A DFT approach towards understanding the thermal stability of TKX-50 and their key precursors through band gaps and MESP.
Adak, P K; Singh, Sunil Kumar; Singh, Jaivindra; Mahesh, Siribattula; Jain, M K; Sagar, P Anand Kumar; Banerjee, Shaibal; Khan, Md Abdul Shafeeuulla.
Afiliação
  • Adak PK; CEPP Division, High Energy Materials Research Laboratory, Sutarwadi, Pune, 411 021, India. adak.pk.hemrl@gov.in.
  • Singh SK; Defence Institute of Advanced Technology (Defence Research & Development Organization), Girinagar, Pune, 411 025, India. adak.pk.hemrl@gov.in.
  • Singh J; CEPP Division, High Energy Materials Research Laboratory, Sutarwadi, Pune, 411 021, India.
  • Mahesh S; CEPP Division, High Energy Materials Research Laboratory, Sutarwadi, Pune, 411 021, India.
  • Jain MK; CEPP Division, High Energy Materials Research Laboratory, Sutarwadi, Pune, 411 021, India.
  • Sagar PAK; CEPP Division, High Energy Materials Research Laboratory, Sutarwadi, Pune, 411 021, India.
  • Banerjee S; CEPP Division, High Energy Materials Research Laboratory, Sutarwadi, Pune, 411 021, India.
  • Khan MAS; Defence Institute of Advanced Technology (Defence Research & Development Organization), Girinagar, Pune, 411 025, India.
J Mol Model ; 28(12): 400, 2022 Nov 24.
Article em En | MEDLINE | ID: mdl-36434123
TKX-50 (dihydroxylammonium 5,5'-bistetrazolate-1,1'-dioxide) is a recent time invention by Klapotke et. al. in the field of high energy materials, and it outperforms all the existing materials by means of performance parameters. It is rising as potential energetic material due to favorable thermal insensitivity, low toxicity and safe handling. The decomposition temperature (Tmax) values of precursors such as glyoxime (I), 1,2-dichloroglyoxime (II), 1,2-diazidoglyoxime (III), and bistetrazoledihydroxide (IV) and ending products TKX-50 (V) and ABTOX (VI) have been attempted to correlate with the results obtained from molecular electrostatic potentials and band gaps calculated from the difference of ionization potential and electron affinity. The molecular electrostatic potential values of azido attached -NO group of III are much less than that of hydro/chloro attached -NO group of I/II and that of tetrazole groups IV, V, and VI. The band gaps calculated from stability trend in the increasing order of III < II < I < IV < V < VI are well corroborated with stability trend drawn from experimentally determined decomposition temperatures. Further, employing conceptual density functional theory (DFT) molecular descriptors, band gap values were calculated via the difference of ionization potential and electron affinity to understand the thermal stability of TKX-50, ABTOX, and its precursors.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Índia

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Índia