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

页码：2458 / 2465

页数：8

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