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pro vyhledávání: '"Bradley K. Welch"'
Publikováno v:
The Journal of chemical physics. 157(2)
The f-block ab initio correlation consistent composite approach was used to predict the dissociation energies of lanthanide sulfides and selenides. Geometry optimizations were carried out using density functional theory and coupled cluster singles, d
Autor:
Inga S. Ulusoy, Donald G. Truhlar, Bradley K. Welch, Angela K. Wilson, Xin Zhang, Junwei Lucas Bao, Xuefei Xu
Publikováno v:
The Journal of Physical Chemistry A. 124:9757-9770
Understanding the electronic structure of coordinatively unsaturated transition-metal compounds and predicting their physical properties are of great importance for catalyst design. Bond dissociation energy De and bond length re are two of the fundam
Publikováno v:
Molecular Physics. 119
Computational chemistry provides a powerful route to determine thermochemical properties. For transition metal thermochemistry, typically, high-level quantum methodologies are required. Ab initio c...
Publikováno v:
Journal of Physical Organic Chemistry. 27:630-639
Photodeoxygenation of dibenzothiophene S-oxide (DBTO) has been suggested as a clean way to generate atomic oxygen in solution. Sulfoxide bond dissociation enthalpies (BDEs) are important to the quantum yield and mechanism of this photodeoxygenation.