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Comparison of the Hydride-Donating Ability and Activity of Five- and Six-Membered Benzoheterocyclic Compounds in Acetonitrile.


ABSTRACT: In this work, we compared the hydride-donating ability of five-membered benzoheterocyclic compounds (FMB) and six-membered benzoheterocyclic compounds (SMB), isomers of DMBI and DMIZ and of DMPZ and DMPX, using detailed thermodynamic driving forces [ΔGo (XH)], kinetic intrinsic barriers (ΔGXH/X), and thermo-kinetic parameters [ΔG° (XH)]. For DMBI and DMIZ, the values of ΔGo (XH), ΔGXH/X, and ΔG° (XH) are 49.2 and 53.7 kcal/mol, 35.88 and 42.04 kcal/mol, and 42.54 and 47.87 kcal/mol, respectively. For DMPZ and DMPX, the values of ΔGo (XH), ΔGXH/X, and ΔG° (XH) are 73.2 and 79.5 kcal/mol, 35.34 and 25.02 kcal/mol, and 54.27 and 52.26 kcal/mol, respectively. It is easy to see that the FMB isomers are thermodynamically dominant and that the SMB isomers are kinetically dominant. Moreover, according to the analysis of ΔG° (XH), compared to the SMB isomers, the FMB isomers have a stronger hydride-donating ability in actual chemical reactions.

SUBMITTER: Zhang JY 

PROVIDER: S-EPMC9658978 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature

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Comparison of the Hydride-Donating Ability and Activity of Five- and Six-Membered Benzoheterocyclic Compounds in Acetonitrile.

Zhang Jin-Ye JY   Zhu Xiao-Qing XQ  

Molecules (Basel, Switzerland) 20221025 21


In this work, we compared the hydride-donating ability of five-membered benzoheterocyclic compounds (FMB) and six-membered benzoheterocyclic compounds (SMB), isomers of DMBI and DMIZ and of DMPZ and DMPX, using detailed thermodynamic driving forces [ΔG<sup>o</sup> (XH)], kinetic intrinsic barriers (ΔG<sup>≠</sup><sub>XH/X</sub>), and thermo-kinetic parameters [ΔG<sup>≠</sup>° (XH)]. For DMBI and DMIZ, the values of ΔG<sup>o</sup> (XH), ΔG<sup>≠</sup><sub>XH/X</sub>, and ΔG<sup>≠</sup>° (XH) are  ...[more]

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