Theoretical study of AlC3: linear or cyclic ground state?

Citation
C. Barrientos et al., Theoretical study of AlC3: linear or cyclic ground state?, CHEM P LETT, 320(5-6), 2000, pp. 481-486
Citations number
25
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
320
Issue
5-6
Year of publication
2000
Pages
481 - 486
Database
ISI
SICI code
0009-2614(20000414)320:5-6<481:TSOALO>2.0.ZU;2-Z
Abstract
A theoretical study of the AlC3 species has been carried out. There are thr ee species that lie quite close in energy: a rhombic four-membered ring, 1( (2)A(1)), a T-shape structure, 2(B-2(2)), and a linear species, 3((II)-I-2) . The linear isomer is predicted to be lower in energy, but 1((2)A(1)) lies only about 1-2 kcal mol(-1) higher. In any case, it seems that both isomer s could be accesible to experimental detection. Our conclusion is in contra st with a previous theoretical study on this system that predicted a quarte t state as the global minimum. (C) 2000 Elsevier Science B.V. All rights re served.