VCD/IR, ECD/UV-vis, andNMR spectra prediction
with Jaguar Spectroscopy
Perform accurate and rapid computational
prediction of VCD/IR, ECD/UV-vis, and NMR
spectra with Schrödinger’s new product, Jaguar
Spectroscopy. Benefit from the combined accuracyof conformational search by MacroModel, as well
as fast pseudospectral density functional (DFT)theory calculations performed with Jaguar.
Use VCD and ECD spectra predictions in Jaguar
Spectroscopy to determine stereo configuration
without crystallizing your molecule or using X-ray
spectroscopy. Additionally, Jaguar Spectroscopy
enables you to use computationally predicted NMR
spectra for structure determination, assignmentof experimental NMR signals, and to gain greater
insight into conformational effects.

Features• Fast VCD/IR, ECD/UV-vis, and NMR
calculations with a pseudospectral
DFT implementation• Automated Boltzmann averaging of VCD/
IR, ECD/UV-vis, and NMR spectra, as well
as alignment of VCD/IR theoretical andexperimental spectra• Support for water, chloroform, ethanol,
methanol, DMSO, and acetonitrile solvents
through an implicit solvent model in VCD/
IR and ECD/UV-vis spectra modeling• Simulated NMR spectra of isotopes 1H,13C, 15N, 19F, and 31P and support of partly
deuterated compounds• Highly accurate, automatedconformational search with proprietary
OPLS4 force field• Needleman-Wunsch and scaling algorithms
for automated alignment of theoreticaland experimental VCD/IR spectra

Jaguar Spectroscopy panel available from Maestro GUI

Automated VCD alignment
simplifies assigning absolutestereo-configuration
A simulation of the VCD spectrum of (R)-2-hydroxy4-phenyl butyric acid [(R)-2H4PBA] was performedby the Jaguar Spectroscopy VCD workflow at theB3LYP-D3/LACVP** level of theory in conjunction
with an implicit chloroform solvation model andconformational search. (R)-2H4PBA was complexedwith formic acid in order to describe the effect ofdimerization of (R)-2H4PBA in the non-polar solvent.

AlignedSimulatedExperimental

The model (image on top) shows the lowest energy conformation of(R)-2H4PBA complexed with formic acid in chloroform.
The simulated spectrum of (R)-2H4PBA complexed with formic acidin chloroform is shown in red, the experimental spectrum (providedby BioTools Inc.) is in black, and the automatically aligned spectrum
is in blue. The alignment was performed by an algorithm from Böselt
et al., J. Chem. Inf. Model. 2019, 59,1826–1838.

ECD prediction confirms an unexpected experimental result
According to H. Zhou et al., J. Nat. Prod. 2016, 79, 1783−1790, a small structural change not directly affecting thestereocenter of one penipyridone alkaloid leads to an “almost opposite” ECD spectrum. This unexpected effect
was reproduced by a Jaguar Spectroscopy simulation of the ECD spectra at the ωB97X-D/LACVP**++ level oftheory, including conformational search, in methanol.

Same stereochemistry, opposite ECD spectra
Schrödinger simulation

Experimental measurement
32200-20

Key:-25200250300350

Wavelength (nm)

Reprinted (adapted) with permission from H. Zhou et al., J. Nat. Prod.
2016, 79, 1783−1790. Copyright 2016 American Chemical Society.

Computed 1H NMR spectrum agrees well with experimental data
A Jaguar Spectroscopy-computed (B3LYP-D3/6-31G** in implicit chloroform solvent), conformationally averaged
1H spectrum of an organic compound from E. L. Perera et al., J. Org. Chem. 2024, 89, 4496-4502 is shown in theSpectrum Plot panel alongside the experimental spectrum. The predicted spectrum matches the experimental
one both qualitatively and quantitatively, better than an empirical NMR simulation model (not shown).

Reprinted (adapted) with permission from E. L. Perera et al., J. Org. Chem. 2024, 89, 4496-4502.

Exceptional detail in predicted fine structure due to F-F andF-H interactions in a 19F NMR Spectrum
Jaguar Spectroscopy-predicted (PBE0/6-31+G*) 19F NMR spectrum of 1,2,4-trifluorobenzene shows complex
splitting patterns due to strong long-distance F-F interactions and weak F-H interactions. The theoreticalspectrum is in excellent agreement with the experimental spectrum taken from J. R. Gathier, S. A. Mabury,Environ. Sci. Technol. 2023, 57, 8760-8767.

Reprinted (adapted) with permission from J. R. Gathier, S. A. Mabury, Environ. Sci. Technol. 2023, 57, 8760-8767.

Accurate prediction of 15N NMR
chemical shifts of substituted purines
The chemical shifts of nitrogen atoms are accurately
predicted in this simulation of 15N NMR spectra of several
purine compounds. The excellent match between theoretical
calculations (PBE0/6-31+G*) and experiment (as reportedin H. Andersson et al., Annu. Rep. NMR Spectrosc. 2010, 86,73-210) is illustrated by nearly perfect “mirror reflections” of
the chemical shift values. The agreement is very good despite
the difference in the treatment of solvent (DFT calculations invacuum projected to chloroform vs. experiment in DMSO-d6).

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56Accurate predictionof 31P NMR chemicalshifts of diverse
P-containing molecules
The chemical shifts of phosphorus atoms
depend strongly on the local environment (theexperimental values measured in nonpolar
solvents are from W. H. Hersh, T.-Y. Chan. Beilstein
J. Org. Chem. 2023, 19, 36–56). The trends arevery well reproduced by Jaguar Spectroscopy(B3LYP/6-311G*/gas phase and projected tochloroform via an automated parameterization).

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