scholarly journals MOLECULAR STRUCTURE AND VIBRATIONAL AND CHEMICAL SHIFT ASSIGNMENTS OF (4R)-5-ENO-4,7-EPIDIOXY-3,7-O-METHYL-1,2-O-(S)-TRICHLOROETHYLIDENE-5,6,8-TRIDEOXY-a-D-THREO-1,4-FURANO-4,7-DIULO-OCTOSE BY DFT AND AB INITIO HF CALCULATIONS

2016 ◽  
Vol 56 (5) ◽  
Keyword(s):  
Molecular Structure ◽  
Chemical Shift ◽  
Ab Initio ◽  
Chemical Shift Assignments ◽  
Ab Initio Hf ◽  
Hf Calculations

scholarly journals An ab initio Hartree-Fock Investigation of Endohedral Sc@C82

1998 ◽  
Vol 53 (9) ◽  
pp. 801-805 ◽  
Author(s):  
Andrea Gruß ◽  
Michael C. Böhm ◽  
Joachim Schulte ◽  
Klaus-Peter Dinse
Keyword(s):  
Ab Initio ◽  
Minimum Energy ◽  
Fullerene Cage ◽  
Site Symmetry ◽  
Fold Axis ◽  
Hartree Fock ◽  
Endohedral Complex ◽  
Experimental Findings ◽  
Ab Initio Hf ◽  
Hf Calculations

Abstract The electronic structure of endohedral Sc@C82 with a C82 cage of C2v symmetry has been studied by ab initio Hartree-Fock (HF) calculations. The optimized position of Sc in the configuration of minimum energy is predicted to be on the two-fold axis of the fullerene cage. In the corresponding configuration Sc is above the center of a hexagon of site symmetry C2 . This structure of C2v symmetry is nearly degenerate with Cs and Ct structures with Sc slightly displaced from the center of the coordinated hexagon. The binding energy of the endohedral complex is larger than 3.55 eV. The ab initio HF data of the C2v topoisomer of the fullerene unit are compared with new experimental findings and HF results derived for the 3(C2) topoisomer of the C82 cage.

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