Development of a computational toolbox for the analysis of chiral molecular systems using vibrational circular dichroism

• Grant number: 16/07787-4
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: October 01, 2016
• End date: April 30, 2019
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Sergio Emanuel Galembeck
• Grantee: Tiago Quevedo Teodoro
• Host Institution: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil
• Associated research grant: 14/50265-3 - Distribution and metabolism of natural and synthetic xenobiotics: from the comprehension of reactional process to tissue imaging generation, AP.BTA.TEM
• Associated scholarship(s): 16/23165-3 - Implementation of a combined Hessian technique for obtaining VCD spectra, BE.EP.PD

Abstract

The project concerns the development and application of a versatile and efficient computational toolbox for the analysis of solution-state structure, conformation, and absolute configuration of chiral molecular systems using Vibrational Circular Dichroism (VCD) - the infrared circular dichroism due to vibrations of chiral molecules. The resulting user-friendly instrument will significantly increase the applicability of VCD in an industrial context. To achieve this aim we utilize novel computational approaches based on a subsystem DFT methodology that greatly speed up the calculations and thereby bring a much larger range of molecular systems within reach. At the same time, we will develop a graphical user interface that will facilitate a fast and conclusive interpretation of VCD spectra. In experimental work, several approaches have been reported to enhance VCD signal intensities - a requirement for reducing measuring time and thus at the basis of in real-time monitoring of chemical processes - by Resonance Enhanced VCD. We will turn these approaches into instruments of practical value by also implementing the appropriate theoretical expressions in the toolbox. As yet, the theoretical description of VCD neglects vibronic details. We will use response theory for a different and more complete approach to describe VCD, and will thereby be able to take vibronic structure fully into account. (AU)

Scientific publications

(5)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

GRIMMEL, STEPHANIE A.; TEODORO, TIAGO Q.; VISSCHER, LUCAS. Is it worthwhile to go beyond the local-density approximation in subsystem density functional theory?. International Journal of Quantum Chemistry, DEC 2019. (16/07787-4, 16/23165-3)

TEODORO, T. Q.; KOENIS, M. A. J.; RUGER, R.; GALEMBECK, S. E.; BUMA, W. J.; NICU, V. P.; VISSCHER, L.. Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism. Journal of Physical Chemistry A, v. 122, n. 49, p. 9435-9445, DEC 13 2018. (16/07787-4, 14/50265-3, 16/23165-3, 08/02677-0)

TEODORO, T. Q.; KOENIS, M. A. J.; GALEMBECK, S. E.; NICU, V. P.; BUMA, W. J.; VISSCHER, L.. Frequency Range Selection Method for Vibrational Spectra. Journal of Physical Chemistry Letters, v. 9, n. 23, p. 6878-6882, DEC 6 2018. (16/07787-4, 14/50265-3, 16/23165-3, 08/02677-0)

GRIMMEL, STEPHANIE A.; TEODORO, TIAGO Q.; VISSCHER, LUCAS. Is it worthwhile to go beyond the local-density approximation in subsystem density functional theory?. International Journal of Quantum Chemistry, v. 120, n. 21, p. 11-pg., 2019-12-11. (16/07787-4, 16/23165-3)

GRIMMEL, STEPHANIE A.; TEODORO, TIAGO Q.; VISSCHER, LUCAS. Is it worthwhile to go beyond the local-density approximation in subsystem density functional theory?. International Journal of Quantum Chemistry, v. 120, n. 21, SI, NOV 1 2020. (16/07787-4, 16/23165-3)