Fingerprints of antiaromaticity in the negative ion (Li3Al4)- via an ab initio quantum-chemical study of the equilibrium structure of the inhomogeneous electron liquid

被引：2

作者：

Grassi, A. ^{[1
]}

Lombardo, G. M. ^{[1
]}

Angilella, G. G. N. ^{[2
,3
,4
,5
]}

March, N. H. ^{[6
,7
]}

Pucci, R. ^{[2
,4
]}

Klein, D. J. ^{[8
]}

Balaban, A. T. ^{[8
]}

机构：

[1] Univ Catania, Dipartimento Sci Farmaco, I-95126 Catania, Italy

[2] Univ Catania, Dipartimento Fis & Astron, I-95123 Catania, Italy

[3] Univ Catania, Scuola Super Catania, I-95125 Catania, Italy

[4] UdR Catania, CNISM, I-95123 Catania, Italy

[5] Ist Nazl Fis Nucl, Sez Catania, I-95123 Catania, Italy

[6] Univ Antwerp, Dept Phys, B-2020 Antwerp, Belgium

[7] Univ Oxford, Oxford, England

[8] Texas A&M Univ, MARS Dept, Galveston, TX 77553 USA

来源：

PHYSICS AND CHEMISTRY OF LIQUIDS | 2014年 / 52卷 / 02期

关键词：

negative ion structure; antiaromaticity; inhomogeneous electron liquid; MP2; ENERGY; BASIS-SETS; AROMATICITY; STORAGE; SHIFTS;

D O I：

10.1080/00319104.2014.862058

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Fingerprints of antiaromaticity in the negative ion (Li3Al4)(-), this species being realisable via a laser vaporisation technique, are revealed by means of an ab initio quantum-chemical investigation. First, the ground-state equilibrium geometry of this ion is predicted. Also, for the corresponding inhomogeneous electron liquid, the characteristics of the HOMO are studied, both for the square and the rectangular Al-4 geometry in two low-lying isomers of the negative ion. There is no particular sensitivity to the change in geometry of the Al-4 configuration. Therefore, we have calculated theoretically nucleus-independent chemical shifts (NICS), which contain remarkable fingerprints of antiaromaticity. As to future directions, some comments are added in relation to the Shannon entropy.

引用

页码：354 / 360

页数：7

共 16 条

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