• Title/Summary/Keyword: ${99m}^Tc$

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Theoretical Studies on Electronic Structure and Absorption Spectrum of Prototypical Technetium-Diphosphonate Complex 99mTc-MDP

  • Qiu, Ling;Lin, Jian-Guo;Gong, Xue-Dong;Ju, Xue-Hai;Luo, Shi-Neng
    • Bulletin of the Korean Chemical Society
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    • v.32 no.7
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    • pp.2358-2368
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    • 2011

  • Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations, employing the B3LYP method and the LANL2DZ, 6-31G$^*$(LANL2DZ for Tc), 6-31G$^*$(cc-pVDZ-pp for Tc) and DGDZVP basis sets, have been performed to investigate the electronic structures and absorption spectra of the technetium-99m-labeled methylenediphosphonate ($^{99m}Tc$-MDP) complex of the simplest diphosphonate ligand. The bonding situations and natural bond orbital compositions were studied by the Mulliken population analysis (MPA) and natural bond orbital (NBO) analysis. The results indicate that the ${\sigma}$ and ${\pi}$ contributions to the Tc-O bonds are strongly polarized towards the oxygen atoms and the ionic contribution to the Tc-O bonding is larger than the covalent contribution. The electronic transitions investigated by TDDFT calculations and molecular orbital analyses show that the origin of all absorption bands is ascribed to the ligand-to-metal charge transfer (LMCT) character. The solvent effect on the electronic structures and absorption spectra has also been studied by performing DFT and TDDFT calculations at the B3LYP/6-31G$^*$(cc-pVDZ-pp for Tc) level with the integral equation formalism polarized continuum model (IEFPCM) in different media. It is found that the absorption spectra display blue shift in different extents with the increase of solvent polarity.

  • https://doi.org/10.5012/bkcs.2011.32.7.2358 인용 PDF KSCI

$^{99m}Tc$-HDP Bone Scan Findings of Acute Rhabdomyolysis of Lumbar Multifidus and Thigh Muscles and Bone Scan and US Signs of Acute Tubular Necrosis in Excessive Rabbit's Leaping: A Case Report (지나친 토끼뜀에 의한 요추 뭇갈래근 및 넓적다리 근육 군의 횡문근융해의 $^{99m}Tc$-HDP 골스캔 소견과 급성신부전증의 골스캔 및 초음파 소견: 1예 보고)

  • Bahk, Yang-Whee;Kim, Jang-Min
    • Nuclear Medicine and Molecular Imaging
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    • v.42 no.3
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    • pp.249-252
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    • 2008

  • PDF KSCI