𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A DFT study on the structure-property relationship of aminonitropyrazole-2-oxides

✍ Scribed by P. Ravi; Girish M. Gore; Arun K. Sikder; Surya P. Tewari

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
978 KB
Volume
112
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Density functional theory (DFT) calculations at the B3LYP/aug‐cc‐pVDZ level have been carried out to study the geometry and electronic structures, stability, sensitivity and band gap of the possible isomers of aminonitropyrazole‐2‐oxides. Kamlet‐Jacob equations were used to determine the performance properties of model compounds. The performance properties of model compounds P5, P18, P20, P21, P22, and P23 are higher compared with 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane (CL‐20) and octanitrocubane (ONC). The heat of explosion, density, detonation velocity and detonation pressure are related to the number and positions of NO~2~ and NH~2~ groups in pyrazole‐2‐oxide. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

📜 SIMILAR VOLUMES

Structure–Property–Function Relationship
Structure–Property–Function Relationships in Nanoscale Oxide Sensors: A Case Study Based on Zinc Oxide
✍ S. Polarz; A. Roy; M. Lehmann; M. Driess; F. E. Kruis; A. Hoffmann; P. Zimmer 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 605 KB

## Abstract Chemical sensing on oxide sensors is a complex phenomenon involving catalytic activity as well as electronic properties. Thus, the properties of oxide sensors are highly sensitive towards structural changes. Effects like surface area, grain size, and, in addition, the occurrence of defe