Application of neural network technique for the estimation of C-H bond dissociation enthalpies, reaction rate constants and lifetimes of HFCs and HFEs

DOI

Bibliographic Information

Other Title
  • Neural NetworkによるHFC、HFE類のC-H結合エンタルピー、OHラジカルとの反応速度、及び大気寿命推算

Description

The rate constants for the hydrogen abstraction reaction of hydrofluoroethers (HFEs) and hydrofluorocarbons (HFCs) with OH radicals at 298 K were estimated by using new empirical estimation method, which consists of two steps. In the beginning, we constructed an artificial neural network to calculate the bond dissociation enthalpies (BDEs) of the breaking C-H bond at 298 K by using topological descriptors defined only from molecular formula. Here we utilized the BDEs of 93 C-H sites, which are computed by (RO)B3LYP/6-311G** level, as training data. Next, the reaction rate constants were evaluated by using the estimated BDEs and a modified Heiklen's empirical equation. Consequently, the combination of these two empirical methods could estimate the rate constants of HFEs and HFCs with sufficient accuracy.

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Keywords

Details 詳細情報について

  • CRID
    1390001205736719616
  • NII Article ID
    130004575270
  • DOI
    10.11545/ciqs.toyoha.0.jp07.0
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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