Theoretical study of iodine compounds: Enthalpies of formation

被引：3

作者：

Silva, Cleuton de Souza ^{[1
,2
]}

Alves Lima, Francisco das Chagas ^{[3
]}

机构：

[1] Univ Fed Amazonas, Inst Cie ncias Exatas & Tecnol, Campus Itacoatiara, BR-69100021 Itacoatiara, AM, Brazil

[2] Dept Quim, CCN, UFPI, BR-64049550 Teresina, PI, Brazil

[3] Univ Estadual Piaui, Ctr Ciencias Nat, CCN, Teresina, Brazil

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2023年 / 1225卷

关键词：

Iodine compounds; G4(MP2)-XK; The heats of formation; Composite methods; Thermochemistry; DENSITY FUNCTIONALS; THERMOCHEMISTRY; GAUSSIAN-2; PARAMETERS; EXTENSION; VALENCE; SETS;

D O I：

10.1016/j.comptc.2023.114140

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A systematic study was performed to examine the possibilities method of G4(MP2)-XK and functionals M06, M06-HF, M06-2X, BMK, wB97XD, PBE1PBE, B2PLYP, B2GP-PLYP, DSD-PBEP86, B3LYP and TPSSh with the basis sets def2-TZVP and def2-QZVP, including a pseudopotential def2-ECP, CRENBL-ECP, and CRENBS-ECP for iodine compounds. The G4MP2-XK method presented the best results in this work with the molecules that were studied with a MAE of 4.2 kcal mol-1. G4(MP2)-XK showed better results when compared to other composite methods, like G3(MP2)/B3-SBK and G2. The major deviation from the experimental for the functionals studied in this work occurs with molecules that include iodine haloalkanes. The best functional was wB97XD with a def2-QZVP basis set with CRENBS-ECP having a MAE of 12.6 kcal mol-1. We recommend the G4MP2-XK method and G3(MP2)//B3-SBK functional for applications involving thermochemistry with iodine compounds.

引用

页数：8

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