X2Y2 Isomers: Tuning Structure and Relative Stability through Electronegativity Differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te)

被引：15
作者：
El-Hamdi, Majid [1 ,2 ]
Poater, Jordi [1 ,2 ]
Bickelhaupt, F. Matthias [3 ,4 ,5 ]
Sola, Miquel [1 ,2 ]
机构：
[1] Univ Girona, Inst Quim Computac, Girona 17071, Catalonia, Spain
[2] Univ Girona, Dept Quim, Girona 17071, Catalonia, Spain
[3] Vrije Univ Amsterdam, Dept Theoret Chem, NL-1081 HV Amsterdam, Netherlands
[4] Vrije Univ Amsterdam, Amsterdam Ctr Multiscale Modeling, NL-1081 HV Amsterdam, Netherlands
[5] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands
来源：
INORGANIC CHEMISTRY | 2013年 / 52卷 / 05期
关键词：
DENSITY-FUNCTIONAL THEORY; LOWER CHALCOGEN FLUORIDES; MICROWAVE-SPECTRUM; AB-INITIO; MOLECULAR-STRUCTURE; DIMETHYL DISULFIDE; MASS-SPECTRA; ENERGY; SULFUR; BOND;
D O I：
10.1021/ic3023503
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
We have studied the XYYX and X2YY isomers of the X2Y2 species (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te) using density functional theory at the ZORA-BP86/QZ4P level. Our computations show that, over the entire range of our model systems, the XYYX isomers are more stable than the X2YY forms except for X = F and Y = S and Te, for which the F2SS and F2TeTe isomers are slightly more stable. Our results also point out that the Y-Y bond length can be tuned quite generally through the X-Y electronegativity difference. The mechanism behind this electronic tuning is the population or depopulation of the pi* in the YY fragment.
引用
收藏
页码：2458 / 2465
页数：8
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