ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The lowest singlet along with selected high spin states of three isomers of Si4H4 have been investigated, using highly correlated wave functions in conjunction with a local pseudopotential approach. Tetrasilabicyclo[1.1.0]but-1(3)-ene 1 and tetrasilatetrahedrane 3a are established as true minima by means of the harmonic vibrational frequencies. The local minimum for tetrasilacyclobutadiene is not a planar 2a but a puckered conformer 2b. Isomer 1 was found to be the most stable of the investigated isomers lying 1.96 eV below 3a and 1.04 eV below 2b. A previously examined bond stretch isomer of tetrasilatetrahedrane 3b lies only 0.2 eV above isomer 1. The Si—Si bond energies of 2b, 3a, and 3b are determined as 208, 124, and 228 kJ/mol, respectively. An explanation of the bonding situation in 1 is given.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540100305
