Theoretical Insights into the Vibrational Spectra and Chemical Bonding of Ln(III) Complexes with a Tripodal N4O3 Ligand Along the Lanthanide Series DOI
Francielle C. Machado, Mateus Quintano, Carlos V. Santos‐Jr

et al.

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

This study provides new theoretical insights into the vibrational spectra of Ln( iii ) complexes, along lanthanide series by utilizing LModeAGen protocol and integrating cutting-edge topological ideas.

Language: Английский

Local vibrational mode theory meets graph theory: Complete and non-redundant local mode sets DOI Creative Commons
Mateus Quintano, Renaldo T. Moura, Elfi Kraka

et al.

Chemical Physics Letters, Journal Year: 2024, Volume and Issue: 849, P. 141416 - 141416

Published: June 12, 2024

This Frontiers Article introduces a unique perspective on the well-established concept of completeness in chemically meaningful set non-redundant local vibrational modes. By utilizing graph theory, we demonstrate how this naturally arises when Euler's theorem is fulfilled molecular graphs tree, cycle, and polyhedral types. significantly advances our understanding topology, leading to new interpretation for deriving such set. A key aspect mode theory decomposition normal modes into contributions, which provides powerful approach analyzing spectra. however requires complete modes, as demonstrated IR spectra both non-zwitterionic zwitterionic forms glycine, cubane perfluorocubane pair, Ar–benzene dimer. The mathematical put test by applying counting formulas sets series organic molecules with increasing complexity.

Language: Английский

Citations

3
Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions DOI Creative Commons
Carlos V. Santos‐Jr, Elfi Kraka, Renaldo T. Moura

et al.

Journal of Computational Chemistry, Journal Year: 2024, Volume and Issue: 46(1)

Published: Nov. 28, 2024

The chemical bond is a fundamental concept in chemistry, and various models descriptors have evolved since the advent of quantum mechanics. This study extends overlap density its topological (OP/TOP) to multiconfigurational wavefunctions. We discuss comparative analysis OP/TOP using CASSCF DCD-CAS(2) wavefunctions for diverse range molecular systems, including X-O bonds X-OH (XH, Li, Na, H

Language: Английский

Citations

1
Local Vibrational Mode Theory Meets Graph Theory: Complete and Non-Redundant Local Mode Sets DOI
Mateus Quintano, Renaldo T. Moura, Elfi Kraka

et al.

Published: Jan. 1, 2024

This Frontiers Article introduces a unique perspective on the well-established concept of completeness in chemically meaningful set non-redundant local vibrational modes. By utilizing graph theory, we demonstrate how this naturally arises when Euler's theorem is fulfilled molecular graphs tree, cycle, and polyhedral types. A key aspect our mode theory decomposition normal modes into contributions, providing comprehensive analysis spectra. however requires complete Our new tested for series organic molecules with increasing complexity.

Language: Английский

Citations

0
Theoretical Insights into the Vibrational Spectra and Chemical Bonding of Ln(III) Complexes with a Tripodal N4O3 Ligand Along the Lanthanide Series DOI
Francielle C. Machado, Mateus Quintano, Carlos V. Santos‐Jr

et al.

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

This study provides new theoretical insights into the vibrational spectra of Ln( iii ) complexes, along lanthanide series by utilizing LModeAGen protocol and integrating cutting-edge topological ideas.

Language: Английский

Citations

0