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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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
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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