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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

TD-DFT Analysis of the Dissymmetry Factor in Camphor

Full text
Author(s):
Sousa, Iran da L. [1] ; Heerdt, Gabriel [2] ; Ximenes, Valdecir F. [3] ; de Souza, Aguinaldo R. [3] ; Morgon, Nelson H. [1]
Total Authors: 5
Affiliation:
[1] Univ Estadual Campinas, Inst Quim, BR-13083861 Campinas, SP - Brazil
[2] Univ Fed Minas Gerais, Dept Quim, BR-31270901 Belo Horizonte, MG - Brazil
[3] Univ Estadual Paulista, Fac Ciencias, BR-17033360 Bauru, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: Journal of the Brazilian Chemical Society; v. 31, n. 3, p. 613-618, MAR 2020.
Web of Science Citations: 0
Abstract

The fact that the dissymmetry lgeb (g-factor) of camphor is large has been known for decades, and the interpretation of the observed data has also been known for a long time. However, due to the ability of quantum chemical methods to describe chiroptical phenomena more appropriately, additional approaches based on these methods have been successful employed. The g-factor lgebra in S-camphor and L-tryptophan have been investigated by UV-Vis and electronic circular dichroism (ECD) spectroscopies of the n ® p* electronic transition. Time-dependent density functional theory (TD-DFT) calculations at CAM-B3LYP/6-311++G(3df,2p)//B3LYP/6-311++G(2d,p) level of theory including Grimme’s dispersion effects have been performed. The lgebra effect was added using solvation model based on density (SMD) approach in solvation environment. The results permit insights into the ground and excited states electronic properties associated with the g-factor. The theoretical spectra showed good similarity with the experimental ones. The theoretical ECD of camphor was found at 282 nm, whereas the experimental shows its maximum at 290 nm. Regarding the maximum value of the molar absorptivity lgebrante, the theoretical and experimental values were 16.2 and 30.2 M-1 cm-1, respectively. The same concordance was obtained for g-factor, as follows: -0.0445 and -0.0886, for experimental and theoretical results, respectively. (AU)

FAPESP's process: 14/50926-0 - INCT 2014: biodiversity and natural products
Grantee:Vanderlan da Silva Bolzani
Support Opportunities: BIOTA-FAPESP Program - Thematic Grants
FAPESP's process: 16/20549-5 - Development and application of fluorescent probes and probes based on circular dichroism for the interaction studies of ligands with protein, characterization of amyloid proteins and determination of enzymatic activity
Grantee:Valdecir Farias Ximenes
Support Opportunities: Regular Research Grants
FAPESP's process: 15/22338-9 - Study of the interaction between drugs and human serum albumin (HSA) based on computer simulation, DFT and TDDFT, experiments of electronic circular dichroism, ECD, and determination of the bond formation constant
Grantee:Aguinaldo Robinson de Souza
Support Opportunities: Regular Research Grants
FAPESP's process: 16/04963-6 - Molecular dynamics of cellulose enzymatic hydrolysis and QM / MM simulations of chemical reactions in biomolecular systems
Grantee:Gabriel Heerdt
Support Opportunities: Scholarships in Brazil - Post-Doctoral
FAPESP's process: 19/12294-5 - Theoretical calculations of electronic spectra (UV-Vis, fluorescence and circular dichroism) of molecules of pharmacological and applied interest
Grantee:Nelson Henrique Morgon
Support Opportunities: Regular Research Grants