"Edge" or "Vertex" inversion at phosphorus in the cis - trans isomerization of diazadiphosphetidines? Model MNDO and ab initio molecular orbital calculations

Main Group Chemistry

Volumn 2, Issue 4, 1998, Pages 309-314

  Silaghi Dumitrescu, Ioan ^a   Lara Ochoa, Francisco ^b   Haiduc, Ionel ^a  

^a UNIVERSITY OF BUCHAREST   (Romania)

^b UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85013576780     PISSN: 10241221     EISSN: 17451167     Source Type: Journal    
DOI: 10.1080/10241229812331341509     Document Type: Article

References (16)

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9. We used a PC adapted version of the computer program MNDO/2 written by Bischof, P., Friedrich, G., at the University of Heidelberg, 1988.
10. The 3-21G(*) basis uses 3-21G basis functions for the first and second row elements (H, N) and adds d type polarization functions on the third row elements (P, Cl); in the present case six d type functions have been used, b) Spartan4.0, Wavefunction, Inc., Irvine, California, 1995.
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