2024-03-28T11:02:50Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/216152021-10-27T11:57:21Zcom_10261_81com_10261_5col_10261_334
Sánchez, Marina
Ferraro, Marta B.
Alkorta, Ibon
Elguero, José
Sauer, Stephan P. A.
2010-02-25T11:13:34Z
2010-02-25T11:13:34Z
2008-02-13
Journal of Chemical Physics 128(6): 064318 (2008)
0021-9606
http://hdl.handle.net/10261/21615
10.1063/1.2826351
We applied a methodology capable of resolving the optical rotatory power into atomic contributions. The individual atomic contributions to the optical rotatory power and molecular chirality of the methylhydroperoxide are obtained via a canonical transformation of the Hamiltonian by which the electric dipolar moment operator is transformed to the acceleration gauge formalism and the magnetic dipolar moment operator to the torque formalism. The gross atomic isotropic contributions have been evaluated for the carbon, the nonequivalent oxygen, and the nonequivalent hydrogen atoms of methylhydroperoxide, employing a very large Gaussian basis set which is close to the Hartree-Fock limit.
eng
openAccess
Chirality
Electric moments
HF calculations
Magnetic moments
Optical rotation
Organic compounds
Atomic partition of the optical rotatory power of methylhydroperoxide
artículo