On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide

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The chirality of molecules expresses itself, for example, in the fact that a solution of a chiral molecule rotates the plane of linear polarised light. The underlying molecular property is the optical rotatory power (ORP) tensor, which according to time-dependent perturbation theory can be calculate...

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Detalles Bibliográficos
Autor principal: Sánchez, M.
Otros Autores: Alkorta, I., Elguero, J., Ferraro, Marta Beatriz, Sauer, S.P.A
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: Taylor and Francis Ltd. 2014
Acceso en línea:Registro en Scopus
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100 1 |a Sánchez, M. 
245 1 3 |a On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide 
260 |b Taylor and Francis Ltd.  |c 2014 
270 1 0 |m Sauer, S.P.A.; Department of Chemistry, University of Copenhagen, Copenhagen, Denmark; email: sauer@kiku.dk 
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506 |2 openaire  |e Política editorial 
520 3 |a The chirality of molecules expresses itself, for example, in the fact that a solution of a chiral molecule rotates the plane of linear polarised light. The underlying molecular property is the optical rotatory power (ORP) tensor, which according to time-dependent perturbation theory can be calculated as mixed linear response functions of the electric and magnetic dipole moment operators. Applying a canonical transformation of the Hamiltonian, which reformulates the magnetic dipole moment operator in terms of the operator for the torque acting on the electrons, the ORP of a molecule can be partitioned into atomic and group contributions. In the present work, we investigate the transferability of such individual contributions in a series of small, chiral molecules: hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide. The isotropic atomic or group contributions have been evaluated for the hydrogen, oxygen and carbon atoms as well as for the methyl group at the level of time-dependent density functional theory with the B3LYP exchange-correlation functional employing a large Gaussian basis set. We find that the atomic or group contributions are not transferable among these three molecules. © 2014 © 2014 Taylor & Francis.  |l eng 
536 |a Detalles de la financiación: Ministerio de Ciencia y Tecnología, MICYT, CTQ2009–13129–C02–02 
536 |a Detalles de la financiación: Comunidad de Madrid, MADRISOLAR2, S2009/PPQ-1533 
536 |a Detalles de la financiación: Universidad de Buenos Aires 
536 |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas 
536 |a Detalles de la financiación: This work was carried out with financial support from the Ministe-rio de Ciencia y Tecnología of Spain [CTQ2009–13129–C02–02]; the Comunidad Autónoma de Madrid [Project MADRISOLAR2, S2009/PPQ-1533]; the Universidad de Buenos Aires; CONICET; Danish Center for Scientific Computing (DCSC). 
593 |a Instituto de Química Médica (IQM-CSIC), Madrid, Spain 
593 |a Departamento de Física and IFIBA, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina 
593 |a CONICET, Argentina 
593 |a Department of Chemistry, University of Copenhagen, Copenhagen, Denmark 
690 1 0 |a ATOMIC CONTRIBUTIONS 
690 1 0 |a CHIRALITY 
690 1 0 |a DENSITY FUNCTIONAL THEORY 
690 1 0 |a DIMETHYL PEROXIDE 
690 1 0 |a HYDROGEN PEROXIDE 
690 1 0 |a METHYL HYDROPEROXIDE 
690 1 0 |a OPTICAL ROTATORY POWER 
690 1 0 |a ATOMS 
690 1 0 |a CHIRALITY 
690 1 0 |a DENSITY FUNCTIONAL THEORY 
690 1 0 |a DIPOLE MOMENT 
690 1 0 |a ELECTRIC PROPERTIES 
690 1 0 |a FUNCTIONAL GROUPS 
690 1 0 |a HYDROGEN PEROXIDE 
690 1 0 |a MOLECULES 
690 1 0 |a OXIDATION 
690 1 0 |a PEROXIDES 
690 1 0 |a ATOMIC CONTRIBUTIONS 
690 1 0 |a CANONICAL TRANSFORMATION 
690 1 0 |a EXCHANGE-CORRELATION FUNCTIONALS 
690 1 0 |a LINEAR RESPONSE FUNCTIONS 
690 1 0 |a METHYL HYDROPEROXIDE 
690 1 0 |a OPTICAL ROTATORY POWER 
690 1 0 |a TIME DEPENDENT DENSITY FUNCTIONAL THEORY 
690 1 0 |a TIME-DEPENDENT PERTURBATION THEORY 
690 1 0 |a STEREOCHEMISTRY 
700 1 |a Alkorta, I. 
700 1 |a Elguero, J. 
700 1 |a Ferraro, Marta Beatriz 
700 1 |a Sauer, S.P.A. 
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