Electronic Manifestations of Scandide Contraction: Theoretical Photoelectron Spectroscopy of Monovalent Group 13 Compounds.

ABSTRACT: A wide-ranging density functional theory (DFT) survey of monovalent Group 13 complexes (trielylenes) has afforded detailed insights into periodic trends in these compounds. Five classes of neutral complexes were examined, based on β-diketiminate, bis(imino)carbazolate (pincer), hydrotrispyrazolylborate, cyclopentadienide, and monocoordinate aryl ligands. Also examined was a set of N,N'-diaryl-1,4-diazabutadiene dianion-coordinated triel(I) anions. In general, the ionization potential of the Ga-based lone pairs was found to be nearly 1 eV or more higher than that of Al-based lone pairs in similar species; the corresponding IPs for In were found to hover around the values calculated for Ga. This general trend may be thought of as an electronic manifestation of scandide contract

SUBMITTER: Conradie J 

PROVIDER: S-EPMC12308808 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature