Density functional study of Co-59 chemical shielding tensors using gauge-including atomic orbitals
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香港中文大學研究人員

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摘要We report the first successful density functional calculation of the Co-59 chemical shift span as well as the chemical shift skew of [Co(NH3)(6)]C-3 = (243 ppm, 0.57), [Co(NH3)(4)CO3]Br = (1562 ppm, 0.30), and Co-(acac)(3) = (1115 ppm, -0.42) which agree satisfactorily with the experimental values; viz. [Co(NH3)(6)]Cl-3 = (308 ppm, 0.56), [Co(NH3)(4)CO3]Br = (1500 ppm, 0.33), and Co(acac)(3) = (1230 ppm, -0.51). We have conclusively demonstrated that hybrid HF-DFT XC functionals B3PW91 and B3LYP are more suitable for Co-59 Shielding calculation compared to the pure density functional BLYP. Furthermore, the results of this study show that the performance of the B3PW91 functional is slightly superior to the B3LYP functional. It is suggested that B3PW91/6-311+G* or B3LYP/6-311+G* is promising for Co-59 Shielding calculations.
著者Chan JCC, AuYeung SCF
期刊名稱Journal of Physical Chemistry A
出版年份1997
月份5
日期15
卷號101
期次20
出版社AMER CHEMICAL SOC
國際標準期刊號1089-5639
電子國際標準期刊號1520-5215
語言英式英語
Web of Science 學科類別Chemistry; Chemistry, Physical; CHEMISTRY, PHYSICAL; Physics; Physics, Atomic, Molecular & Chemical; PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

上次更新時間 2021-25-11 於 00:19