Theoretical studies of 31P NMR spectral properties of phosphanes and related compounds in solution
نویسندگان
چکیده
منابع مشابه
Theoretical studies of 31P NMR spectral properties of phosphanes and related compounds in solution.
Selected theoretical methods, basis sets and solvation models have been tested in their ability to predict (31)P NMR chemical shifts of large phosphorous-containing molecular systems in solution. The most efficient strategy was found to involve NMR shift calculations at the GIAO-MPW1K/6-311++G(2d,2p)//MPW1K/6-31G(d) level in combination with a dual solvation model including the explicit conside...
متن کاملNMR spectral properties of phosphanes and related compounds in solutionw
Selected theoretical methods, basis sets and solvation models have been tested in their ability to predict P NMR chemical shifts of large phosphorous-containing molecular systems in solution. The most efficient strategy was found to involve NMR shift calculations at the GIAO-MPW1K/ 6-311++G(2d,2p)//MPW1K/6-31G(d) level in combination with a dual solvation model including the explicit considerat...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2011
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c0cp02653k