Chem. J. Chinese Universities ›› 2017, Vol. 38 ›› Issue (12): 2220.doi: 10.7503/cjcu20170390
• Physical Chemistry • Previous Articles Next Articles
Received:
2017-06-19
Online:
2017-12-10
Published:
2017-11-21
Contact:
WU Xiaojing
E-mail:wuxiaojing@ustc.edu
TrendMD:
WU Xiaojing, LIU Azuan. Studies of Raman Spectra and Theoretical Calculation of MnCl2/DMSO Solution[J]. Chem. J. Chinese Universities, 2017, 38(12): 2220.
Species | d(S=O)/nm | d(C—S)/nm | ΔG/(kJ·mol-1) |
---|---|---|---|
DMSO | 0.1511 | 0.1837 | |
(DMSO)2 | 0.1522 | 0.1831 | |
[Mn(DMSO)]2+ | 0.1667 | 0.1813 | -765.8 |
[Mn(DMSO)2]2+ | 0.1606 | 0.1811 | -469.9 |
[Mn(DMSO)3]2+ | 0.1593 | 0.1812 | -239.1 |
[Mn(DMSO)4]2+ | 0.1584 | 0.1813 | -187.7 |
[Mn(DMSO)5]2+ | 0.1570 | 0.1817 | -42.6 |
[Mn(DMSO)6]2+ | 0.1561 | 0.1818 | -51.5 |
Table 1 Bond parameters and the changes of Gibbs free energy(ΔG) of different configurations
Species | d(S=O)/nm | d(C—S)/nm | ΔG/(kJ·mol-1) |
---|---|---|---|
DMSO | 0.1511 | 0.1837 | |
(DMSO)2 | 0.1522 | 0.1831 | |
[Mn(DMSO)]2+ | 0.1667 | 0.1813 | -765.8 |
[Mn(DMSO)2]2+ | 0.1606 | 0.1811 | -469.9 |
[Mn(DMSO)3]2+ | 0.1593 | 0.1812 | -239.1 |
[Mn(DMSO)4]2+ | 0.1584 | 0.1813 | -187.7 |
[Mn(DMSO)5]2+ | 0.1570 | 0.1817 | -42.6 |
[Mn(DMSO)6]2+ | 0.1561 | 0.1818 | -51.5 |
Fig.10 Theory and experiment spectra of C—S stretching vibration(A) The cumulative peak of DMSO and (DMSO)2; (B)experimental spectra of pure DMSO; (C) the cumulative peak of [Mn(DMSO)n]2+(n=1—6); (D) experimental spectra of 1.0 mol/L MnCl2/DMSO.
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