An Uncomplicated but Effective Force Field for the Pre-optimization of Geometries of Metal Complexes for Quantum Chemical Calculations

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  • Presentation type: Apresentação Oral Síncrona / Synchronous Oral Communication
  • Track: Computational Chemistry
  • Keywords: Lanthanide complexes; Coordination stereoisomerism; Coordination Chirality;

Authors:

  • 1 Universidade Federal de Pernambuco - UFPE
  • 2 Universidade Federal de Pernambuco
  • 3 Hilab

An Uncomplicated but Effective Force Field for the Pre-optimization of Geometries of Metal Complexes for Quantum Chemical Calculations

Gabriel Urquiza

Universidade Federal de Pernambuco

Abstract

The ComplexBuild algorithm is capable of assembling good starting geometries for metal complexes.

The algorithm pre-optimizes structures of metal complexes with controlled stereochemistry.

The algorithm has been implemented in a software (https://complexbuild.sparkle.pro.br.)

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