scholarly journals CORRELATION OF NUCLEAR QUADRUPOLE COUPLING CONSTANTS WITH MOLECULAR ELECTRONIC STRUCTURE USING MOLECULAR ORBITAL THEORY

1966 ◽  
Vol 56 (1) ◽  
pp. 12-15 ◽  
Author(s):  
F. A. Cotton ◽  
C. B. Harris
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Coupling Constants ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Molecular Electronic ◽  
Quadrupole Coupling ◽  
Molecular Electronic Structure ◽  
Nuclear Quadrupole

Ab initio Calculations of the Nuclear Quadrupole Coupling Constants of BHn = 2,4X+ (X = NH3, PH3, H2O, H2S)

2005 ◽  
Vol 60 (1-2) ◽  
pp. 37-40
Author(s):  
Tayyebe Partovi ◽  
Marjan A. Rafieea
Keyword(s):  
Electronic Structure ◽  
Electric Field Gradient ◽  
Coupling Constants ◽  
The Other ◽  
Quadrupolar Nuclei ◽  
Donor Atom ◽  
Acid Base ◽  
Donor And Acceptor ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

The electronic structure and strength of acid-base bonding in the protonated boron-Lewis complexes BHn=2,4X+ (X = NH3, PH3, H2O, H2S) and their neutral parents were studied. The results showed that in the H2BX+ monocations the electron releasing from the donor atom in X to BH3 is significant and more complete than in the other studied complexes. Therefore the bonding between the donor and acceptor in H2BX+ is strongest. To obtain these data, the electric field gradient (EFG) at the quadrupolar nuclei in each complex was calculated. The EFG’s of the boron atom and other quadrupolar nuclei were calculated by the Gaussian 98 program, using the MP2/6-31G** method.

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