Proceeding of the 5th (ICAIC) International Conference for Academia and Industry Co-operation & 5th (IMMSEM) International Meeting in Materials Science and Engineering of Maranhão, 5th Gleeble Users Workshop South America

GEOMETRY OPTIMIZATION STUDIES, ELECTRONIC DESCRIPTORS, AND CHEMICAL REACTIVITY THROUGH DFT CALCULATIONS OF THE [CU(SARCOSINE)2(H2O)2] COMPLEX

Publicado em 17/07/2025 - ISBN: 978-65-272-1574-5

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LinkTrabalho Completo LinkResumo
DOI
10.29327/9786527215745.1173599  
Título do Trabalho
GEOMETRY OPTIMIZATION STUDIES, ELECTRONIC DESCRIPTORS, AND CHEMICAL REACTIVITY THROUGH DFT CALCULATIONS OF THE [CU(SARCOSINE)2(H2O)2] COMPLEX
Autores
  • MARINALDO VILAR DE SOUZA JUNIOR
  • Jailton Romão Viana
  • Jad lorena Feitosa Simplicio
  • Ana Beatriz Nunes Moreira
  • JAYSON CABRAL DOS SANTOS
  • Jacivan Viana Marques
  • João Gomes De Oliveira Neto
  • Mateus Ribeiro Lage
  • Adenilson Oliveira Dos Santos
  • Francisco Ferreira de Sousa
Modalidade
English paper
Área temática
Physics and Chemistry of Materials
Data de Publicação
17/07/2025
País da Publicação
Brasil
Idioma da Publicação
Inglês
Página do Trabalho
https://www.even3.com.br/anais/5th-icaic-immsem/1173599-geometry-optimization-studies-electronic-descriptors-and-chemical-reactivity-through-dft-calculations-of-the-
ISBN
978-65-272-1574-5
Palavras-Chave
Copper complex; DFT; solvation effects; electronic structure
Resumo
In this study, we employed Density Functional Theory (DFT) calculations to investigate the structural and electronic properties of the [Cu(sarcosine)2(H2O)2] complex in different environments: vacuum, methanol, and water. The optimized geometries, bond lengths, and angles revealed that solvation induces subtle but significant structural adjustments, especially in polar solvents. Thermodynamic parameters, including Gibbs free energy (G298), enthalpy (ΔH), and zero-point vibrational energy corrections, demonstrated that the complex is more stable in methanol (ΔG298 = -197.38 kcal/mol) compared to water (ΔG298 = -188.90 kcal/mol) and vacuum. Frontier molecular orbital analysis showed that solvation slightly increases the HOMO-LUMO energy gap and chemical hardness, indicating enhanced electronic stability in polar media. Moreover, the electronic delocalization patterns revealed by molecular orbital plots underscore the influence of the solvent on the complex’s reactivity and electronic distribution. These findings highlight the critical role of solvation in modulating both structural and electronic properties of copper complexes, offering valuable insights for their design and application in various chemical and biological contexts.
Título do Evento
5th (ICAIC) International Conference for Academia and Industry Co-operation & 5th (IMMSEM) International Meeting in Materials Science and Engineering of Maranhão, 5th Gleeble Users Workshop South America
Cidade do Evento
São Luís
Título dos Anais do Evento
Proceeding of the 5th (ICAIC) International Conference for Academia and Industry Co-operation & 5th (IMMSEM) International Meeting in Materials Science and Engineering of Maranhão, 5th Gleeble Users Workshop South America
Nome da Editora
Even3
Meio de Divulgação
Meio Digital
DOI

Como citar

JUNIOR, MARINALDO VILAR DE SOUZA et al.. GEOMETRY OPTIMIZATION STUDIES, ELECTRONIC DESCRIPTORS, AND CHEMICAL REACTIVITY THROUGH DFT CALCULATIONS OF THE [CU(SARCOSINE)2(H2O)2] COMPLEX.. In: Proceeding of the 5th (ICAIC) International Conference for Academia and Industry Co-operation & 5th (IMMSEM) International Meeting in Materials Science and Engineering of Maranhão, 5th Gleeble Users Workshop South America. Anais...São Luís(MA) IFMA Campus Monte Castelo, 2025. Disponível em: https//www.even3.com.br/anais/5th-icaic-immsem/1173599-GEOMETRY-OPTIMIZATION-STUDIES-ELECTRONIC-DESCRIPTORS-AND-CHEMICAL-REACTIVITY-THROUGH-DFT-CALCULATIONS-OF-THE-. Acesso em: 31/08/2025

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