| Full text | |
| Author(s): |
Teodoro, T. Q.
[1, 2]
;
Koenis, M. A. J.
[3]
;
Ruger, R.
[4]
;
Galembeck, S. E.
[2]
;
Buma, W. J.
[3]
;
Nicu, V. P.
[5]
;
Visscher, L.
[1]
Total Authors: 7
|
| Affiliation: | [1] Vrije Univ Amsterdam, Fac Sci, Amsterdam Ctr Multiscale Modeling, de Boelelaan 1083, NL-1081 HV Amsterdam - Netherlands
[2] Univ Sao Paulo, FFCLRP, Dept Quim, Ave Bandeirantes 3900, BR-14040901 Ribeirao Preto, SP - Brazil
[3] Univ Amsterdam, Vant Hoff Inst Mol Sci, Sci Pk 904, NL-1098 XH Amsterdam - Netherlands
[4] Software Chem & Mat BV, De Boelelaan 1083, NL-1081 HV Amsterdam - Netherlands
[5] Lucian Blaga Univ Sibiu, Dept Environm Sci Phys Phys Educ & Sport, Ioan Ratiu St 7-9, Sibiu 550012 - Romania
Total Affiliations: 5
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry A; v. 122, n. 49, p. 9435-9445, DEC 13 2018. |
| Web of Science Citations: | 0 |
| Abstract | |
Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in composite methods along with DFT, we show that it is possible to obtain accurate VCD spectra at a much lower computational demand. (AU) | |
| FAPESP's process: | 16/07787-4 - Development of a computational toolbox for the analysis of chiral molecular systems using vibrational circular dichroism |
| Grantee: | Tiago Quevedo Teodoro |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 14/50265-3 - Distribution and metabolism of natural and synthetic xenobiotics: from the comprehension of reactional process to tissue imaging generation |
| Grantee: | Norberto Peporine Lopes |
| Support Opportunities: | BIOTA-FAPESP Program - Thematic Grants |
| FAPESP's process: | 16/23165-3 - Implementation of a combined Hessian technique for obtaining VCD spectra |
| Grantee: | Tiago Quevedo Teodoro |
| Support Opportunities: | Scholarships abroad - Research Internship - Post-doctor |
| FAPESP's process: | 08/02677-0 - Computational Study of the interaction between HIV-1 reverse transcriptase non-nucleoside inhibitors with amino acids of the inhibitory site |
| Grantee: | Sergio Emanuel Galembeck |
| Support Opportunities: | Regular Research Grants |