Mo, Yi published the artcileStudy on highly/accurate quantum chemical calculations carried for a local region of a system, Computed Properties of 16332-06-2, the publication is Wuli Huaxue Xuebao (2002), 18(8), 716-720, database is CAplus.
The method proposed by us to carry out high accurate d. functional calculations in a local region of a large system was applied to the calculation of a series of different type of mols. and the data such as Mulliken charges, bond lengths, bond dissociation energies, the first ionization potentials and electronegativities were obtained. High accuracy calculations for the same set of mols. and the correspondent model mols. with a hydrogen atom replacing the part of a mol. surrounding the local region were also carried out with the conventional method for comparison. It is found that the results obtained by the local high accuracy calculation are in good agreement with those obtained by the conventional high accuracy calculation while the calculated results for the model mols. show larger deviation. The results presented in this paper show further that the local high accuracy calculation method proposed by us is practical and valuable.
Wuli Huaxue Xuebao published new progress about 16332-06-2. 16332-06-2 belongs to ethers-buliding-blocks, auxiliary class Amine,Aliphatic hydrocarbon chain,Amide,Ether, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, Computed Properties of 16332-06-2.
Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem