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Ab initio calculations of vibrational frequencies and structures of ion
pairs of perchlorate. Xuan, Xiao-peng; Xie, You-hai; Zhao, Yang.
School of Chemical and Environmental Sciences, Henan Normal University,
Xinxiang, Peop. Rep. China. Guangpuxue Yu Guangpu Fenxi (2010), 30(9),
2537-2540. Publisher: Beijing Daxue Chubanshe, CODEN: GYGFED ISSN: 1000
-0593. Journal written in Chinese. CAN 153:369826 AN 2010:1137884
CAPLUS
Abstract
Ion assocn. of solns. of lithium perchlorate in N,N-dimethylformamide,
acetonitrile, THF, acetone, Me acetate and other org. solvents have been
investigated by IR and Raman spectroscopy, resp. The spectroscopically free
ion, contact ion pair and dimer are fingerprint by the curve fitting of v1
band of. The most stable geometries of contact ion pairs and dimmer, and
the vibrational frequencies were optimized and calcd. using the ab initio
methods. The comparison between calcd. and exptl. data of band position was
made. Effect of solvation mode and solvent mol. on the vibrational
frequencies of ion pairs was also indicated. |
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