Semi-empirical choice of the parameters for describing the structure of the bonding zones of group IV elements by the equivalent orbital method

1967 ◽  
Vol 7 (6) ◽  
pp. 845-846
Author(s):  
A. A. Levin ◽  
Ya. K. Syrkin ◽  
M. E. Dyatkina
1967 ◽  
Vol 22 (9) ◽  
pp. 1458-1464 ◽  
Author(s):  
Herbert Dreeskamp ◽  
Gerhard Stegmeier

The indirect nuclear spin-spin coupling between protons, C13 and the spin ½ isotopes of the group IV elements (Si29, Sn119 and Pb207) were investigated in the tetramethylcompounds X(CH3)4. Substances enriched in C13 were used. The absorption of the most sensitive nucleus H1 was observed directly while the resonances of the other nuclei were located by a double resonance technique. The normalized coupling constants between directly bonded nuclei were found to be positive in all cases while their magnitudes are in good agreement with a semi-empirical estimate using the contact mechanism. All normalized two-bond X—C—H coupling constants are negative while the three-bond C—X—C—H coupling constants are positive as well as the four-bond H—C—Si—C—H coupling constant. Using these results it is shown that the sign of the normalized X—H coupling constants in the analogous hydrides XH4 are positive confirming a theoretical prediction made in previous work.


2021 ◽  
Author(s):  
Federico Picollo ◽  
Alfio Battiato ◽  
Federico Bosia ◽  
Fabio Scaffidi Muta ◽  
Paolo Olivero ◽  
...  

Carbon exhibits a remarkable range of structural forms, due to the availability of sp3, sp2 and sp1 chemical bonds. Contrarily to other group IV elements such as silicon and germanium,...


1990 ◽  
Vol 49 (1) ◽  
pp. 26-32 ◽  
Author(s):  
A. N. Egorochkin ◽  
M. G. Voronkov ◽  
S. E. Skobeleva ◽  
T. G. Mushtina ◽  
O. V. Zderenova

2005 ◽  
Vol 33 (1) ◽  
pp. 20-21 ◽  
Author(s):  
M. Sundararajan ◽  
J.P. McNamara ◽  
M. Mohr ◽  
I.H. Hillier ◽  
H. Wang

We describe the use of the semi-empirical molecular orbital method PM3 (parametric method 3) to study the electronic structure of iron–sulphur proteins. We first develop appropriate parameters to describe models of the redox site of rubredoxins, followed by some preliminary calculations of multinuclear iron systems of relevance to hydrogenases.


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