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This repository was archived by the owner on Jun 7, 2024. It is now read-only.
This repository was archived by the owner on Jun 7, 2024. It is now read-only.

Intra_R_Add_Endocyclic rates are rubbish #97

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@rwest

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@rwest

There are only 5 rate expressions for Intra_R_Add_Endocyclic which then get averaged.
(See http://rmg.mit.edu/kinetics/Intra_R_Add_Endocyclic/ )

For example, Oj-CH=O closing to form a ring O1-CH-O-1 the forward rate I get is

OjCHO(15)(+m)=CHO2J(284)(+m) 1.0E0 0.0 0.0 !NetReaction from PDepNetwork #451 (HOCO) High-P Limit: Intra_R_Add_Endocyclic estimate: (Average of: (Average of: (Average of: (Average of: (R3_D doublebond_intra_pri_HDe radadd_intra_cs2H)) && Average of: (R3_T triplebond_intra_H radadd_intra_cs2H) && Average of: (Average of: (R5_SS_D doublebond_intra_pri_2H radadd_intra_cs2H) && Average of: (R5_SD_D doublebond_intra_pri_2H radadd_intra_cs2H)) && Average of: (Average of: (Average of: (Average of: (R6_SSS_D doublebond_intra_pri_2H radadd_intra_cs2H))))))) R3_CO carbonyl_intra_H radadd_intra_O
TCHEB / 290.0 2100.0 / PCHEB / 0.4934616333580064 98.69232667160128 /
CHEB / 5 3 /
CHEB / -2.0737000e+01 1.1524000e+00 9.6253000e-04 /
CHEB / 1.2862000e+01 3.3351000e-03 1.7455000e-03 /
CHEB / -2.9920000e-01 2.4939000e-03 1.3048000e-03 /
CHEB / -1.3781000e-01 1.5439000e-03 8.0725000e-04 /
CHEB / -5.8163000e-02 7.9064000e-04 4.1282000e-04 /

Because this 3-membered ring is very strained, the estimated thermo makes the reaction very endothermic, so the estimated reverse reaction rate is insanely high.

This family needs some work.

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