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

共 50 条

[31] Quantum capacitance, electronic and optical properties of Janus Sc2CXY (X = O, S, se, Te; Y = F, cl, Br, I) MXenes: First-principle investigation
Zhang, Rui-Zhou
Ding, Hui
Li, Xiao-Hong
Cui, Hong-Ling
Journal of Energy Storage,
[32] Quantum capacitance, electronic and optical properties of Janus Sc2CXY (X = O, S, se, Te; Y = F, cl, Br, I) MXenes: First-principle investigation
Zhang, Rui-Zhou
Ding, Hui
Li, Xiao-Hong
Cui, Hong-Ling
JOURNAL OF ENERGY STORAGE, 2025, 108
[33] Ab initio MO study of structure and stability of heteronuclear trihalide anions X2Y-@ (X, Y=Cl, Br, or I) in the gas phase and in solution
Ogawa, Y.
Takahashi, O.
Kikuchi, O.
Journal of Molecular Structure, 429 (01):
[34] σ-Hole bond tunability in YO2X2:NH3 and YO2X2:H2O complexes (X = F, Cl, Br; Y = S, Se): trends and theoretical aspects
Mehdi D. Esrafili
Fariba Mohammadian-Sabet
Structural Chemistry, 2016, 27 : 617 - 625
[35] Ab initio MO study of structure and stability of heteronuclear trihalide anions X2Y- (X, Y = Cl, Br, or I) in the gas phase and in solution
Ogawa, Y
Takahashi, O
Kikuchi, O
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1998, 429 : 187 - 196
[36] σ-Hole bond tunability in YO2X2:NH3 and YO2X2:H2O complexes (X = F, Cl, Br; Y = S, Se): trends and theoretical aspects
Esrafili, Mehdi D.
Mohammadian-Sabet, Fariba
STRUCTURAL CHEMISTRY, 2016, 27 (02) : 617 - 625
[37] THE STRUCTURE AND CONDUCTIVITY OF BINARY AND TERNARY GLASSES (B2O3)1-X-Y(LI2O)X(LI2CL2)Y
SOPPE, W
ALDENKAMP, F
DENHARTOG, HW
JOURNAL OF NON-CRYSTALLINE SOLIDS, 1987, 91 (03) : 351 - 374
[38] Ab initio study of the isomerism, structure, and stability of Li[XMY2] molecules and Li[XM′Y2]+ ions (M = C, Si; M′ = N, P; X = F, Cl, H; Y=O, S)
Charkin, OP
Klimenko, NM
McKee, ML
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY, 2002, 47 (02) : 240 - 254
[39] Theoretical study of linear and bifurcated H-bonds in the systems Y•••H2CZn (n=1, 2; Z = O, S, Se, F, Cl, Br; Y=Cl-, Br-)
Li, An Yong
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 862 (1-3): : 21 - 27
[40] STRUCTURE AND RELATIVE ENERGIES OF C2H2X+ ISOMERS (X = F, OH, NH2, CL, AND SH)
KOLLMAN, P
NELSON, S
ROTHENBERG, S
JOURNAL OF PHYSICAL CHEMISTRY, 1978, 82 (12): : 1403 - 1406

← 1 2 3 4 5 →