Energetic insights on two dye key molecules: N-methylphenothiazine and N-methylphenoxazine

Oliveira, Tânia S. M.; Freitas, Vera L.S.; Silva, Manuel A.V. Ribeiro da

doi:10.1016/j.jct.2015.10.013

Cited by 8 publications

(1 citation statement)

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“…Comparison of the computed (QZ version) and experimental enthalpies of formation of compounds, for which the combustion energies were published after 2013: diamonds, determined in the Porto laboratory; − ,,,− circles, determined in the Puebla laboratory. ,,, The value for 1,3-dihydroimidazole-2-thione has a deviation of −32 kJ·mol –1 and is not shown.…”

Section: Resultsmentioning

confidence: 99%

Efficient Ab Initio Estimation of Formation Enthalpies for Organic Compounds: Extension to Sulfur and Critical Evaluation of Experimental Data

Paulechka

Kazakov

2021

J. Phys. Chem. A

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The efficient protocol for the estimation of gas-phase enthalpies of formation developed previously for C, H, O, N, and F elements was extended to sulfur. The protocol is based on a local coupled cluster with single, double, and perturbative triple excitation [CCSD(T)] approximation and allows rapid evaluation of compounds with sizes computationally prohibitive to canonical CCSD(T) using quadruple zeta basis sets. As a part of model development, a comprehensive review and critical evaluation of experimental data were performed for 87 sulfurcontaining organic and inorganic compounds. A compact model with only three empirical parameters for sulfur introduced to address the effects beyond frozen core CCSD(T) was developed. The model exhibits approximately 2 kJ•mol −1 standard deviation over a set of experimental values for a diverse collection of sulfur-containing compounds. The complete basis set version of the model demonstrates a similar performance and requires only one empirical parameter. Multiple problems with the existing experimental data were identified and discussed. In addition, a lack of reliable data for certain important classes of sulfur compounds was found to impede the model generalization and confident performance assessment.

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