期刊
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
卷 23, 期 9, 页码 1741-1746出版社
SOC BRASILEIRA QUIMICA
DOI: 10.1590/S0103-50532012005000041
关键词
proton and electron affinities; composite methods; ONIOM
资金
- FAPESP (Fundacao de Amparo a Pesquisa do Estado de Sao Paulo)
- CNPq (Conselho Nacional de Desenvolvimento Cientifico e Tecnologico)
Composite methods adapted to the ONIOM approach were used in the description of proton (PA) and electron (EA) affinities for a group of 50 molecules (alcohols, ketones, radicals and alkenes). The electronic energy was described considering the scaling ZPE (lambda) and higher level (HLC) corrections. The optimal value for lambda was obtained from the PA data. The EA calculations were used for optimization of the terms in HLC. Different performances of exchange-correlation functionals were considered. The methodology ONIOM2(QCISD(T)/6-311++G(2dF,p):HF/6-31G(d))//ONIOM2(B3LYP/6-31G(d):HF/6-31G(d)) provided the smallest median absolute deviation (MAD) for PA and EA, 5.38 kJ mol(-1) and 0.11 eV, respectively, in comparison to the experimental data.
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