EXAFS spectra are also presented for the 2+ and 2+ clusters, which yield valuable data to be compared with experimental data in the liquid phase, as previously done for the aqueous solvation of these dications.
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Vibrational spectra are obtained for all of the clusters, and the evolution of the main features is discussed. The evaporation of NH 3 molecules was found at 300 K only for Mg 2+ clusters with n ≥ 10 this was not the case for Ca 2+ clusters. For Ca 2+, the first solvation shell at room temperature is populated by eight ammonia molecules for clusters with more than one solvation shell, leading to a different structure from that of 2+ hexamine. The general trend for Mg 2+ is that the Mg–N distances increase as a function of n until the first solvation shell is populated by six ammonia molecules, and then the distances slightly decrease while CN = 6 does not change. We determine binding energies per ammonia molecule and the metal cation solvation patterns as a function of the number of molecules. Born–Oppenhemier molecular dynamics studies are carried out for 2+ and 2+ clusters with n = 2, 3, 4, 6, 8, 20, and 27 at 300 K based on hybrid density functional theory calculations. 238000006243 chemical reactions Methods 0.We report the structural and energetic features of the Mg 2+ and Ca 2+ cations in ammonia microsolvation environments.For NMS, the presence of two new bands at 2,942 cm 1 and 2,885 cm 1 was associated with stretching of methylene groups, indicating the successful grafting. After 30 min, 2.5 mL TEOS was added and the reaction was further held under mechanical agitation for 45 min at 30 ☌. 150000001875 compounds Chemical class 0.000 claims abstract description 71 Then 3 mL of ammonia was injected whilst stirring at 30 ☌.150000001923 cyclic compounds Chemical class 0.000 title abstract description 12.Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.) Filing date Publication date Priority to US43546902P priority Critical Priority to US10/731,108 priority patent/US7199250B2/en Application filed by Battelle Memorial Institute Inc filed Critical Battelle Memorial Institute Inc Priority to US11/688,022 priority patent/US7674916B2/en Publication of US20070173643A1 publication Critical patent/US20070173643A1/en Application granted granted Critical Publication of US7674916B2 publication Critical patent/US7674916B2/en Status Active legal-status Critical Current Adjusted expiration legal-status Critical Links Original Assignee Battelle Memorial Institute Inc Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.) ( en Inventor Todd Werpy John Frye James White Johnathan Holladay Alan Zacher Current Assignee (The listed assignees may be inaccurate.
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Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.) Granted Application number US11/688,022 Other versions US7674916B2 Google Patents US20070173643A1 - Process for Producing Cyclic Compounds US20070173643A1 - Process for Producing Cyclic Compounds