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Basicities of primary arylamines and calculated amine nitrogen electronic charges
(Editora Unesp, 1998-01-01)
Foram calculadas as cargas de Mülliken sobre os átomos de nitrogênio para diversas arilaminas, empregando-se para tal o método AM1 da Química Quântica. Tais cargas foram relacionadas com os valores experimentais dos pKa ...
Basicities of primary arylamines and calculated amine nitrogen electronic charges
(Editora Unesp, 1998-01-01)
Foram calculadas as cargas de Mülliken sobre os átomos de nitrogênio para diversas arilaminas, empregando-se para tal o método AM1 da Química Quântica. Tais cargas foram relacionadas com os valores experimentais dos pKa ...
Basicities of primary arylamines and calculated amine nitrogen electronic charges
(Editora Unesp, 2014)
Basicities of primary arylamines and calculated amine nitrogen electronic charges
(Editora Unesp, 1998-01-01)
Mulliken charges on nitrogen atoms were calculated for several arylamines, utilizing the AM1 Quantum Chemistry method, relating their values to experimental amine pKa Direct relation between pKa and nitrogen charges was ...
AN EMPIRICAL WAY TO CORRECT SOME DRAWBACKS OF MULLIKEN POPULATION ANALYSIS
(Sociedad Chilena de Química, 2009)
Exponential decay of a charge transfer induced by coordination in organometallic complexes
(Sociedad Chilena de Quimica, 2001)
In the series of organometallic complexes N3P2(X)5P-SPACER-MLn X= CI and OR, MLn= organometallic fragment, the A31 P-NMR coordination chemical shift parameter correlates with the length of the spacer, decaying exponentially ...
ABINITIO ATOMIC CHARGES FROM ATOMIC POLAR TENSORS
(Elsevier Science BvAmsterdamHolanda, 1992)
ATOMIC POLAR TENSOR TRANSFERABILITY AND ATOMIC CHARGES IN THE FLUOROMETHANE SERIES CHXF4-X
(Amer Chemical SocWashington, 1992)
EXPONENTIAL DECAY OF A CHARGE TRANSFER INDUCED BY COORDINATION IN ORGANOMETALLIC COMPLEXES
(Sociedad Chilena de Química, 2001)