Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach

Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach

Abstract: We present an extension of the Polarizable Continuum Model (PCM) to the calculation of solvent effects on indirect spin–spin coupling constants for Hartree–Fock wave functions and Density Functional Theory. This is achieved by implementing the PCM model for singlet and triplet li...

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Bibliographic Details
Main Authors: Benedetta Mennucci, Roberto Cammi, Luca Frediani, Kenneth Ruud
Format: Article
Language:English
Published: MDPI AG 2003-02-01
Series:International Journal of Molecular Sciences
Subjects:
Indirect spin–spin coupling constants
Benzene
Solvent effects
Dielectric Medium
PCM
Online Access:http://www.mdpi.com/1422-0067/4/3/119/

Internet

http://www.mdpi.com/1422-0067/4/3/119/

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