The evaluation of bond dissociation energies for NO2 scission in nitro compounds using density functional and complete basis set methods

doi:10.1088/1009-1963/15/2/017

Abstract

Abstract By using the density functional theory (B3LYP) and four highly accurate complete basis set (CBS-Q, CBS-QB3, CBS-Lq, and CBS-4M) ab initio methods, the

X

(C, N, O)--NO

_{2}

bond dissociation energies (BDEs) for CH

_{3}

NO

_{2}

, C

_{2}

H

_{3}

NO

_{2}

, C

_{2}

H

_{5}

NO

_{2}

, HONO

_{2}

, CH

_{3}

ONO

_{2}

, C

_{2}

H

_{5}

ONO

_{2}

, NH

_{2}

NO

_{2}

(CH

_{3})_{2}

NNO

_{2}

are computed. By comparing the computed BDEs and experimental results, it is found that the B3LYP method is unable to predict satisfactorily the results of bond dissociation energy (BDE); however, all four CBS models are generally able to give reliable predication of the

X

(C, N, O)--NO

_{2}

BDEs for these nitro compounds. Moreover, the CBS-4M calculation is the least computationally demanding among the four CBS methods considered. Therefore, we recommend CBS-4M method as a reliable method of computing the BDEs for this nitro compound system.

Keywords: bond dissociation energy B3LYP CBS models nitro compound

Received: 04 June 2005
Revised: 14 July 2005
Accepted manuscript online:

PACS:	33.15.Fm	(Bond strengths, dissociation energies)
	31.15.E-
	31.15.A-	(Ab initio calculations)
	33.15.Dj	(Interatomic distances and angles)

Fund: Project supported by the National Natural Science Foundation of China and China Academy of Engineering Physics (Grant Nos 10376021, 10274055).

Cite this article:

Shao Ju-Xiang (邵菊香), Cheng Xin-Lu (程新路), Yang Xiang-Dong (杨向东), He Bi (何碧) The evaluation of bond dissociation energies for NO₂ scission in nitro compounds using density functional and complete basis set methods 2006 Chinese Physics 15 329

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The evaluation of bond dissociation energies for NO2 scission in nitro compounds using density functional and complete basis set methods

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The evaluation of bond dissociation energies for NO₂ scission in nitro compounds using density functional and complete basis set methods