Spherical paramagnetic contribution to shielding tensor analysis of nuclear magnetic resonance signals in gum cancer cells, tissues and tumors
نویسندگان
چکیده
منابع مشابه
Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations
Nuclear magnetic shielding tensors computed by the gauge including atomic orbital ~GIAO! method in the Hartree–Fock self-consistent-field ~HF-SCF! framework are partitioned into magnetic contributions from chemical bonds and lone pairs by means of natural chemical shielding ~NCS! analysis, an extension of natural bond orbital ~NBO! analysis. NCS analysis complements the description provided by ...
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We report the first detailed investigation of the (1)H, (13)C, (15)N, and (19)F nuclear magnetic resonance (NMR) spectroscopic shifts in paramagnetic metalloprotein and metalloporphyrin systems. The >3500 ppm range in experimentally observed hyperfine shifts can be well predicted by using density functional theory (DFT) methods. Using spin-unrestricted methods together with large, locally dense...
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Paramagnetic, or open-shell, systems are often encountered in the context of metalloproteins, and they are also an essential part of molecular magnets. Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for chemical structure elucidation, but for paramagnetic molecules it is substantially more complicated than in the diamagnetic case. Before the present work, the theory of NMR of ...
متن کاملDensity Functional Study of Cobalt-59 Nuclear Magnetic Resonance Chemical Shifts and Shielding Tensor Elements in Co(III) Complexes
A density functional method has been used to successfully predict the isotropic 59Co nuclear magnetic resonance (NMR) chemical shifts of the following anionic, cationic and neutral Co(III) complexes: [Co(CN)6], [Co(NH3)6], [Co(NO2)6], [Co(NH3)4CO3], Co(acac)3, and [Co(en)3]. Isotropic chemical shifts are wellreproduced by using Wachters’ cobalt basis set and uniform 6-31G* basis sets on the lig...
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ژورنال
عنوان ژورنال: Dental, Oral and Maxillofacial Research
سال: 2020
ISSN: 2633-4291
DOI: 10.15761/domr.1000363