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Magnetic properties and induced current density in acetylene
Author(s) -
Lazzeretti P.,
Rossi E.,
Zanasi R.
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560250615
Subject(s) - acetylene , toroid , current (fluid) , magnetic field , molecule , perturbation theory (quantum mechanics) , chemistry , perturbation (astronomy) , condensed matter physics , current density , atomic physics , molecular physics , physics , plasma , quantum mechanics , thermodynamics , organic chemistry
Coupled Hartree–Fock perturbation theory, within the framework of an accurate calculation, has been employed to visualize the electronic current density vector field induced by an external uniform magnetic field in the acetylene molecule. The current regime in a plane containing the molecular axis is rather different from those usually accounted for, evidencing the presence of a toroidal vortex in the CH bond. The maps are useful in rationalizing the experimentally observed proton and carbon NMR chemical shifts.