Multiple Intramolecular Hydrogen Bonding in Large Biomolecules: DFT Calculations and Deuterium Isotope Effects on 13C Chemical Shifts as a Tool in Structural Studies

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Standard

Multiple Intramolecular Hydrogen Bonding in Large Biomolecules : DFT Calculations and Deuterium Isotope Effects on 13C Chemical Shifts as a Tool in Structural Studies. / Hansen, Poul Erik; Kamounah, Fadhil S.

I: Chemistry, Bind 5, Nr. 2, 2023, s. 1317-1328.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Hansen, PE & Kamounah, FS 2023, 'Multiple Intramolecular Hydrogen Bonding in Large Biomolecules: DFT Calculations and Deuterium Isotope Effects on 13C Chemical Shifts as a Tool in Structural Studies', Chemistry, bind 5, nr. 2, s. 1317-1328. https://doi.org/10.3390/chemistry5020089

APA

Hansen, P. E., & Kamounah, F. S. (2023). Multiple Intramolecular Hydrogen Bonding in Large Biomolecules: DFT Calculations and Deuterium Isotope Effects on 13C Chemical Shifts as a Tool in Structural Studies. Chemistry, 5(2), 1317-1328. https://doi.org/10.3390/chemistry5020089

Vancouver

Hansen PE, Kamounah FS. Multiple Intramolecular Hydrogen Bonding in Large Biomolecules: DFT Calculations and Deuterium Isotope Effects on 13C Chemical Shifts as a Tool in Structural Studies. Chemistry. 2023;5(2):1317-1328. https://doi.org/10.3390/chemistry5020089

Author

Hansen, Poul Erik ; Kamounah, Fadhil S. / Multiple Intramolecular Hydrogen Bonding in Large Biomolecules : DFT Calculations and Deuterium Isotope Effects on 13C Chemical Shifts as a Tool in Structural Studies. I: Chemistry. 2023 ; Bind 5, Nr. 2. s. 1317-1328.

Bibtex

@article{7b66f71699a54327bbdc3a3ca8916afa,
title = "Multiple Intramolecular Hydrogen Bonding in Large Biomolecules: DFT Calculations and Deuterium Isotope Effects on 13C Chemical Shifts as a Tool in Structural Studies",
abstract = " Large biomolecules often have multiple intramolecular hydrogen bonds. In the cases where these interact, it requires special tools to disentangle the patterns. Such a tool could be deuterium isotope effects on chemical shifts. The use of theoretical calculations is an indispensable tool in such studies. The present paper illustrates how DFT calculations of chemical shifts and deuterium isotope effects on chemical shifts in combination with measurements of these effects can establish the complex intramolecular hydrogen bond patterns of rifampicin as an example) The structures were calculated using DFT theoretical calculations, performed with the Gaussian 16 software. The geometries were optimized using the B3LYP functional and the Pople basis set 6-31G(d) and the solvent (DMSO) was taken into account in the PCM approach. Besides the 6-31G(d) basis set, the 6-31 G(d,p) and the 6-3111G(d,p) basis sets were also tested. The nuclear shieldings were calculated using the GIAO approach. Deuteriation was simulated by shortening the X-H bond lengths by 0.01 {\AA}.",
author = "Hansen, {Poul Erik} and Kamounah, {Fadhil S.}",
year = "2023",
doi = "10.3390/chemistry5020089",
language = "English",
volume = "5",
pages = "1317--1328",
journal = "Chemistry (Switzerland)",
issn = "2624-8549",
publisher = "MDPI",
number = "2",

}

RIS

TY - JOUR

T1 - Multiple Intramolecular Hydrogen Bonding in Large Biomolecules

T2 - DFT Calculations and Deuterium Isotope Effects on 13C Chemical Shifts as a Tool in Structural Studies

AU - Hansen, Poul Erik

AU - Kamounah, Fadhil S.

PY - 2023

Y1 - 2023

N2 - Large biomolecules often have multiple intramolecular hydrogen bonds. In the cases where these interact, it requires special tools to disentangle the patterns. Such a tool could be deuterium isotope effects on chemical shifts. The use of theoretical calculations is an indispensable tool in such studies. The present paper illustrates how DFT calculations of chemical shifts and deuterium isotope effects on chemical shifts in combination with measurements of these effects can establish the complex intramolecular hydrogen bond patterns of rifampicin as an example) The structures were calculated using DFT theoretical calculations, performed with the Gaussian 16 software. The geometries were optimized using the B3LYP functional and the Pople basis set 6-31G(d) and the solvent (DMSO) was taken into account in the PCM approach. Besides the 6-31G(d) basis set, the 6-31 G(d,p) and the 6-3111G(d,p) basis sets were also tested. The nuclear shieldings were calculated using the GIAO approach. Deuteriation was simulated by shortening the X-H bond lengths by 0.01 Å.

AB - Large biomolecules often have multiple intramolecular hydrogen bonds. In the cases where these interact, it requires special tools to disentangle the patterns. Such a tool could be deuterium isotope effects on chemical shifts. The use of theoretical calculations is an indispensable tool in such studies. The present paper illustrates how DFT calculations of chemical shifts and deuterium isotope effects on chemical shifts in combination with measurements of these effects can establish the complex intramolecular hydrogen bond patterns of rifampicin as an example) The structures were calculated using DFT theoretical calculations, performed with the Gaussian 16 software. The geometries were optimized using the B3LYP functional and the Pople basis set 6-31G(d) and the solvent (DMSO) was taken into account in the PCM approach. Besides the 6-31G(d) basis set, the 6-31 G(d,p) and the 6-3111G(d,p) basis sets were also tested. The nuclear shieldings were calculated using the GIAO approach. Deuteriation was simulated by shortening the X-H bond lengths by 0.01 Å.

U2 - 10.3390/chemistry5020089

DO - 10.3390/chemistry5020089

M3 - Journal article

VL - 5

SP - 1317

EP - 1328

JO - Chemistry (Switzerland)

JF - Chemistry (Switzerland)

SN - 2624-8549

IS - 2

ER -

ID: 359083186