Title of article :
Ring currents and their origin in the modified all-metal aromatics, and
Author/Authors :
Fias، نويسنده , , Stijn and Geerlings، نويسنده , , Paul and De Proft، نويسنده , , Frank، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2013
Pages :
7
From page :
108
To page :
114
Abstract :
Ring-current maps for CAl 4 2 - and CGa 4 2 - are calculated, and the origin of the ring current in these systems is discussed and compared with those in Al 4 2 - and Ga 4 2 - . Differences between the systems can be rationalised by examining the changes in molecular orbitals, caused by adding the central carbon atom. The current is mainly dominated by the response of the four electrons in the B2g and B1g orbitals and as with those of the all metal systems, the currents from the π-electrons are negligible, classifying these clusters as σ aromatic, like their ‘empty’ analogues.
Keywords :
Planar tetracoordinate carbon , Metal aromaticity , Ring current maps
Journal title :
Computational and Theoretical Chemistry
Serial Year :
2013
Journal title :
Computational and Theoretical Chemistry
Record number :
2286577
Link To Document :
بازگشت