Structure and Properties of High-Energy Compounds

Author: Xiao Hemin
Publisher:
Publish Date: 2004-12-01
Features: This book summarizes part of the author's research work over nearly two decades. It outlines the use of physical chemistry (primarily quantum chemistry) methods to study the crystal, molecular, and electronic structures of high-energy compounds and their correlations with physical, chemical, and explosive/detonation properties. The book consists of eight chapters, covering various types of nitro, nitramine, nitrate, and azide compounds. In addition to continuing to focus on traditional typical explosives (such as TATB, HMX, PETN, and Pb(N3)2) at a new, higher theoretical level, this book places emphasis on cage-type high-energy-density materials (HEDM) and insensitive high explosives (IHE), referred to as "energy materials of the new century," such as CL-20, poly-substituted cubanes, polynitroadamantanes, and Fox-7 and ANTA. It provides detailed descriptions of their structures, IR spectra, thermodynamic properties, thermal decomposition, and hydrolysis mechanisms. The book also reports new findings on the electrophilic substitution nitration mechanism of aromatic hydrocarbons, summarizes theoretical criteria for impact sensitivity, and presents new methods for estimating detonation velocity and pressure based on quantum chemistry. The purpose of this book is to lay a microscopic theoretical foundation for the molecular design and synthesis of novel, high-quality high-energy compounds, as well as the modification, safe production, and use of existing explosives, providing information, principles, and guidance. This book is suitable as a teaching reference for university professors, graduate students, and senior undergraduate students in chemistry, explosive chemistry, materials science, and energetic materials. It also serves as a valuable reference for researchers in related fields.