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A B3LYP and MP2(full) Theoretical Investigation Into the Strength of the C-NO(2) Bond Upon the Formation of the Intermolecular Hydrogen-Bonding Interaction Between HF and the Nitro Group of Nitrotriazole or Its Methyl Derivatives

A B3LYP and MP2(full) Theoretical Investigation Into the Strength of the C-NO(2) Bond Upon the Formation of the Intermolecular Hydrogen-Bonding Interaction Between HF and the Nitro Group of Nitrotriazole or Its Methyl Derivatives

Bao-Hui Li, Wen-Jing Shi, Fu-de Ren, Yong Wang

J Mol Model. 2013 Feb;19(2):511-9.

PMID: 22955424

Abstract:

The changes of bond dissociation energy (BDE) in the C-NO(2) bond and nitro group charge upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of 14 kinds of nitrotriazoles or methyl derivatives were investigated using the B3LYP and MP2(full) methods with the 6-311++G**, 6-311++G(2df,2p) and aug-cc-pVTZ basis sets. The strength of the C-NO(2) bond was enhanced and the charge of nitro group turned more negative in complex in comparison with those in isolated nitrotriazole molecule. The increment of the C-NO(2) bond dissociation energies correlated well with the intermolecular H-bonding interaction energies. Electron density shifts analyses showed that the electron density shifted toward the C-NO(2) bond upon complex formation, leading to the strengthened C-NO(2) bond and the possibly reduced explosive sensitivity.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP6876002	BDE No 2		6876-00-2	Price

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