Butadienyl Diiron Complexes: Nonplanar Metalla‐Aromatics Involving σ‐Type Orbital Overlap

2020 ◽  
Vol 59 (43) ◽  
pp. 19048-19053
Author(s):  
Chao Yu ◽  
Mingdong Zhong ◽  
Yongliang Zhang ◽  
Junnian Wei ◽  
Wangyang Ma ◽  
...  
Keyword(s):  
Type Orbital

A Theoretical Study of α-CFnH3-n -substituted Cyclopropyl Cations

1990 ◽  
Vol 45 (5) ◽  
pp. 730-732 ◽  
Author(s):  
Salim M. Khalil ◽  
Hayfa M. Jarjis
Keyword(s):  
Carbon Atom ◽  
Fluorine Atom ◽  
Theoretical Study ◽  
Type Orbital ◽  
Complete Optimization

Abstract MINDO-forces calculations are performed, with complete optimization of geometries, on α-Xcyclopropylcations, where X is CF3 , CF2H, and CFH2. It was found that the fluorine atom interacts with the localized empty Pπ-type orbital on α-carbon atom and forms a bridge with an angle 57.1 degree. Calculations also are performed on CF3-cyclopropyl anion and CF2H-cyclopropenyl cation. The fluorine atom in CF3 and CF2H shows no such interaction with the a-carbon atom because there is no localized empty Prc-type orbital

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