Analytical derivatives, π bonding and d–s mixing in the ligand field molecular mechanics method

Literature Information

Publication Date 2002-08-12
DOI 10.1039/B203815C
Impact Factor 3.676
Authors

Robert J. Deeth, David L. Foulis


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Abstract

Expressions are presented for the analytical energy derivatives of the ligand field stabilisation energy (LFSE) within the angular overlap model formalism. In addition to the σ-bonding contributions already incorporated in the ligand field molecular mechanics (LFMM) code, explicit contributions from π-bonding and d–s mixing have been added. Illustrative LFMM parameters are developed for planar [CuCl4]2− and tetragonal octahedral [CuCl6]4− to demonstrate that it is now possible to reproduce to high accuracy both the structures and the associated d–d transition energies.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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