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Structures and Spectroscopic Properties of Bis(phthalocyaninato) Yttrium and Lanthanum Complexes: Theoretical Study Based on Density Functional Theory Calculations

โœ Scribed by Zhang, Yuexing; Cai, Xue; Zhou, Yang; Zhang, Xianxi; Xu, Hui; Liu, Zhongqiang; Li, Xiyou; Jiang, Jianzhuang


Book ID
124163824
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
312 KB
Volume
111
Category
Article
ISSN
1089-5639

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## Abstract The molecular structures and vibrational spectra in harmonic and anharmonic approximations have been studied for selenoxopropanedinitrile and selenoxosilanedicarbonitrile in the gas phase. Density functional theory method with B3LYP functional and ccโ€pVTZ basis set has been employed. Op