Analyzing NMR Shielding Tensors Calculated with Two-component Relativistic Methods Using Spin-free Localized Molecular Orbitals

Overview

Journal J Chem Phys

Publisher American Institute of Physics

Specialties Biophysics
Chemistry

Date 2008 May 2

PMID 18447426

Citations 22

Authors

Jochen Autschbach

Affiliations

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Abstract

A recently developed analysis method [J. Chem. Phys. 127, 124106 (2007)] for NMR spin-spin coupling constants employing two-component (spin-orbit) relativistic density functional theory along with scalar relativistic natural localized molecular orbitals (NLMOs) and natural bond orbitals (NBOs) has been extended for analyzing NMR shielding tensors. Contributions from a field-dependent basis set (gauge-including atomic orbitals) have been included in the formalism. The spin-orbit NLMO/NBO nuclear magnetic shielding analysis has been applied to methane, plumbane, hydrogen iodide, tetracholoplatinate(II), and hexachloroplatinate(IV).

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