Exploring the bond topological properties and the charge depletion-impact sensitivity relationship of high energetic TNT molecule via theoretical charge density analysis

Probing the weakest bond and the cleavag

Probing the weakest bond and the cleavage of p-chlorobenzaldehyde diperoxide energetic molecule via quantum chemical calculations and theoretical charge density analysis

✍ A. David Stephen; M. Revathi; S. N. Asthana; Rajesh B. Pawar; P. Kumaradhas 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 446 KB

## Abstract A high‐level ab initio Hartree‐Fock/Møller‐Plesset 2 and density functional theory quantum chemical calculations were performed on __p__‐chlorobenzaldehyde diperoxide energetic molecule to understand its bond topological, electrostatic, and energetic properties. The optimized molecular