scholarly journals Benchmark calculations for bond dissociation energies and enthalpy of formation of chlorinated and brominated polycyclic aromatic hydrocarbons

RSC Advances ◽  
2021 ◽  
Vol 11 (47) ◽  
pp. 29690-29701
Author(s):  
Shenying Xu ◽  
Quan-De Wang ◽  
Mao-Mao Sun ◽  
Guoliang Yin ◽  
Jinhu Liang
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Enthalpy Of Formation ◽  
Bond Dissociation Energy ◽  
Aromatic Hydrocarbons ◽  
State Of The Art ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Composite Methods ◽  
Polycyclic Aromatic

Benchmark calculations using state-of-the-art DFT functionals and composite methods for bond dissociation energy and enthalpy of formation of halogenated polycyclic aromatic hydrocarbons are performed.

The CH bond dissociation energies of polycyclic aromatic hydrocarbons

1996 ◽  
Vol 366 (3) ◽  
pp. 219-226 ◽  
Author(s):  
Jun-ichi Aihara ◽  
Kenji Fujiwara ◽  
Akinori Harada ◽  
Hiroshi Ichikawa ◽  
Kunio Fukushima ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Polycyclic Aromatic

The C—Br bond dissociation energy in halogenated bromomethanes

1951 ◽  
Vol 209 (1096) ◽  
pp. 110-131 ◽  
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Methyl Bromide ◽  
Frequency Factor ◽  
Unimolecular Dissociation ◽  
Bond Dissociation Energies ◽  
Kcal Mole ◽  
Fast Reaction ◽  
Bond Dissociation ◽  
Dissociation Energies

The pyrolyses of methyl bromide and of the halogenated bromomethanes, CH 2 CI. Br, CH 2 Br 2 , CHCl 2 .Br, CHBr 3 , CF 3 Br, CCI 3 . Br and CBr 4 , have been investigated by the ‘toluene-carrier' technique. It has been shown that all these decompositions were initiated by the unimolecular process R Br → R + Br. (1) Since all these decompositions were carried out in the presence of an excess of toluene, the bromine atoms produced in process (1) were readily removed by the fast reaction C 6 H 5 .CH 3 + Br → C 6 H 5 . CH 2 • + HBr. Hence, the rate of the unimolecular process (1) has been measured by the rate of formation of HBr. The C—Br bond dissociation energies were assumed to be equal to the activation energies of the relevant unimolecular dissociation processes. These were calculated by using the expression k ═ 2 x 10 13 exp (- D/RT ). The reason for choosing this particular value of 2 x 10 13 sec. -1 for the frequency factor of these reactions is discussed. The values obtained for the C—Br bond dissociation energies in the investigated bromomethanes are: D (C—Br) D (C—Br) compound (kcal./mole) compound (kcal./mole) CH 3 Br (67.5) CHBr 3 55.5 CH 2 CIBr 61.0 CF 3 Br 64.5 CH 2 Br 2 62.5 CCI 3 Br 49.0 CHCl 2 Br 53.5 CBr 4 49.0 The possible factors responsible for the variation of the C—Br bond dissociation energy in these compounds have been pointed out.

On the Enthalpy of Formation of Hydroxyl Radical and Gas-Phase Bond Dissociation Energies of Water and Hydroxyl

2002 ◽  
Vol 106 (11) ◽  
pp. 2727-2747 ◽  
Author(s):  
Branko Ruscic ◽  
Albert F. Wagner ◽  
Lawrence B. Harding ◽  
Robert L. Asher ◽  
David Feller ◽  
...  
Keyword(s):  
Hydroxyl Radical ◽  
Gas Phase ◽  
Enthalpy Of Formation ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
The Enthalpy Of Formation
Sign in / Sign up

Export Citation Format

Share Document