1. bookVolume 6 (2013): Issue 2 (October 2013)
Journal Details
License
Format
Journal
eISSN
1339-3065
ISSN
1337-978X
First Published
10 Dec 2012
Publication timeframe
2 times per year
Languages
English
access type Open Access

Torsional deformation effect on the N—H bond dissociation energy in diphenylamine

Published Online: 23 Nov 2013
Volume & Issue: Volume 6 (2013) - Issue 2 (October 2013)
Page range: 182 - 186
Journal Details
License
Format
Journal
eISSN
1339-3065
ISSN
1337-978X
First Published
10 Dec 2012
Publication timeframe
2 times per year
Languages
English
Abstract

In this work, the influence of the inter-ring dihedral angles and their deformation on the energetics of diphenylamine molecule and its radical is investigated by the B3LYP/6-311++G** approach. Our approximated bond dissociation enthalpy of diphenylamine is 370.0 kJ mol-1 and it is in good agreement with the recently published experimental data. The potential functions of both the molecule and the radical with respect to the mutual aromatic ring orientations are presented. The potential function for the molecule is of a double-barrier type, whereas the radical possesses a single-barrier function. The calculated total electronic energies are used to approximate the change of the bond dissociation enthalpy with the twisting of the dihedral angle. The dependence of the bond dissociation enthalpy on the dihedral angle is represented by a single-barrier type function. The dependence of the nitrogen atom spin density on the studied dihedral angle is also discussed.

Keywords

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