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The effects of intramolecular H-bond formation on the stability constant and water exchange rate of the Gd(III)-diethylenetriamine-N′-(3-amino-1,1-propylenephosphonic)-N, N,N″,N″-tetraacetate complex

✍ Scribed by Zsolt Baranyai; Eliana Gianolio; Kondareddiar Ramalingam; Rolf Swenson; Ramachandran Ranganathan; E. Brücher; Silvio Aime

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 180 KB
Volume: 2
Category: Article
ISSN: 1555-4309
DOI: 10.1002/cmmi.131

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Direct ab initio dynamics study on the r

Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeDn(CH3)4−n (n = 1–4)

✍ Yang Wu; Yi-Hong Ding; Jing-Fa Xiao; Ze-Sheng Li; Xu-Ri Huang; Chia-Chung Sun 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 177 KB 👁 2 views

Direct ab initio dynamic calculations are performed on the reactions of atomic hydrogen with GeD(n)(CH(3))(4-n) (n = 1-4) over the temperature range 200-2000 K at the PMP4SDTQ/6-311 +G(3df,2p)//MP2/6-31 +G(d) (for n = 2-4) and G2//MP2/6-31 +G(d) (for n = 1) levels. The corresponding k(H)/k(D) ratios