Starting Structures of Lanthanoid Complexes with Stereochemical Control for Molecular Modeling

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Details
  • Presentation type: Apresentação de Pôster / Poster Communications
  • Track: Computational Chemistry
  • Keywords: Lanthanide complexes; Stereoisomerism; Coordination Chirality; Geometry Optimization;

Authors:

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

Starting Structures of Lanthanoid Complexes with Stereochemical Control for Molecular Modeling

Gabriel Henrique Lima Munguba

Universidade Federal de Pernambuco - UFPE

Abstract

A new algorithm to generate starting structures of lanthanoid complexes is advanced.

The structures are obtained with full stereochemical control, including chirality recognition.

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

The geometry files are ready to be used as input for MOPAC, LUMPAC, Gamess, ORCA, Gaussian, etc.

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