Remarkable Structures of Dialane(4), A12H4

Koop Lammertsma, Osman F. Güner, R. Michelle Drewes, Alan E. Reed, Paul Von Ragué Schleyer

Research output: Contribution to journalArticlepeer-review

59 Citations (Scopus)


The potential energy surface of dialane(4), A12H4, has been studied by ab initio molecular orbital theory at the MP4 (SDTQ)/ 6-31G//HF/6-31G* + ZPE level. Five minima (1, 2, 5,7, and 8) and three transition structures (3, 6, and 9) were determined at the HF/6-31G* level. The most stable isomers are salt-like structures: i.e., 1 (C3v), being the face complex of Al+ with tetrahedral A1H4-, and the 1.0 kcal/mol less stable 2 (C2v), where Al+complexes to an A1H4-edge. Structure 5 (D2d) is 10.7 kcal/mol less stable than 1, with a barrier for Al-Al bond rotation of only 1.8 kcal/mol (6), and has an energy difference with 7 (H3AIAIH) of 11.3 kcal/mol; the μ-hydrido structure 8 is of intermediate energy. The doubly hydrogen-bridged isomer 9 is the energetically least favored (transition) structure, in strong contrast to B2H4, where it represents a minimum with nearly the same energy as the D2d isomer.

Original languageEnglish
Pages (from-to)313-317
Number of pages5
JournalInorganic Chemistry
Issue number2
Publication statusPublished - 1 Jan 1989
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


Dive into the research topics of 'Remarkable Structures of Dialane(4), A12H4'. Together they form a unique fingerprint.

Cite this