Vibrational circular dichroism spectroscopy for probing the expression of chirality in mechanically planar chiral rotaxanes

Mark A. J. Koenis, C. S. Chibueze, M. A. Jinks, Valentin P. Nicu, Lucas Visscher, S. M. Goldup and Wybren J. Buma

Chem. Sci., 2020, 11, 8469
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The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution

Sascha Jähnigen, Daniel Sebastiani and Rodolphe Vuilleumier

Phys. Chem. Chem. Phys., 2021, 23, 17232
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Simplified and enhanced VCD analysis of cyclic peptides guided by artificial intelligence

João M. Batista and Valentin Paul Nicu

Phys. Chem. Chem. Phys., 2023, 25, 22111
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Solvation and the secondary structure of a proline-containing dipeptide: insights from VCD spectroscopy

Tom Vermeyen and Christian Merten

Phys. Chem. Chem. Phys., 2020, 22, 15640
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Assessing cluster models of solvation for the description of vibrational circular dichroism spectra: synergy between static and dynamic approaches

Katia Le Barbu-Debus, Jessica Bowles, Sascha Jähnigen, Carine Clavaguéra, Florent Calvo, Rodolphe Vuilleumier and Anne Zehnacker

Phys. Chem. Chem. Phys., 2020, 22, 26047
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VCD spectroscopy reveals that a water molecule determines the conformation of azithromycin in solution

Daniel P. Demarque, Michael Kemper and Christian Merten

Chem. Commun., 2021, 57, 4031
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Photochemical rearrangements of a [2.2]paracyclophane-based nitrene studied by vibrational CD spectroscopy

Frederike Beyer and Christian Merten

Chem. Commun., 2025, 61, 12203
DOI: 10.1039/D5CC03164H

Assessing the performance of rotational spectroscopy in chiral analysis

Sérgio R. Domingos, Cristóbal Pérez, Mark D. Marshall, Helen O. Leung and Melanie Schnell

Chem. Sci., 2020, 11, 10863
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Helicity control of a perfluorinated carbon chain within a chiral supramolecular cage monitored by VCD

Carlo Bravin, Giuseppe Mazzeo, Sergio Abbate, Giulia Licini, Giovanna Longhi and Cristiano Zonta

Chem. Commun., 2022, 58, 2152
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Pushing the boundaries of VCD spectroscopy in natural product chemistry

Tom Vermeyen, Andrea N. L. Batista, Alessandra L. Valverde, Wouter Herrebout and João M. Batista

Phys. Chem. Chem. Phys., 2023, 25, 13825
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Vibrational circular dichroism studies of exceptionally strong chirality inducers in liquid crystals

Mark A. J. Koenis, Valentin P. Nicu, Lucas Visscher, Christian Kuehn, Matthias Bremer, Mireille Krier, Harald Untenecker, Ulmas Zhumaev, Bernd Küstner and Wybren Jan Buma

Phys. Chem. Chem. Phys., 2021, 23, 10021
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Conformational analysis of amphetamine and methamphetamine: a comprehensive approach by vibrational and chiroptical spectroscopy

Kristýna Dobšíková, Pavel Michal, Dita Spálovská, Martin Kuchař, Natalie Paškanová, Radek Jurok, Josef Kapitán and Vladimír Setnička

Analyst, 2023, 148, 1337
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Paving the way to conformationally unravel complex glycopeptide antibiotics by means of Raman optical activity

Roy Aerts, Jente Vanhove, Wouter Herrebout and Christian Johannessen

Chem. Sci., 2021, 12, 5952
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Nuclear quantum effects in gas-phase 2-fluoroethanol

Mrinal Arandhara and Sai G. Ramesh

Phys. Chem. Chem. Phys., 2024, 26, 6885
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VCD spectroscopy distinguishes the enamine and iminium ion of a 1,1′-binaphthyl azepine

Tino P. Golub, Taichi Kano, Keiji Maruoka and Christian Merten

Chem. Commun., 2022, 58, 8412
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Stereochemistry of spongosoritins: beyond optical rotation

Andrea N. L. Batista, Fernando M. dos Santos, Alessandra L. Valverde and Joao M. Batista

Org. Biomol. Chem., 2019, 17, 9772
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Assignment of protonated R-homocitrate in extracted FeMo-cofactor of nitrogenase via vibrational circular dichroism spectroscopy

Lan Deng, Hongxin Wang, Christie H. Dapper, William E. Newton, Sergey Shilov, Shunlin Wang, Stephen P. Cramer and Zhao-Hui Zhou

Commun Chem, 2020, 3
DOI: 10.1038/s42004-020-00392-z

Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments

Barbara Kirchner, Jan Blasius, Lars Esser and Werner Reckien

Advcd Theory and Sims, 2021, 4
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Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives

Shima Taherivardanjani, Jan Blasius, Martin Brehm, Reinhard Dötzer and Barbara Kirchner

J. Phys. Chem. A, 2022, 126, 7070
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Individual scale factor approach for the vibrational circular dichroism similarity‐guided spectral and conformational analysis of perezone and dihydroperezone

Marcelo A. Muñoz, Eleuterio Burgueño‐Tapia and Pedro Joseph‐Nathan

Chirality, 2023, 35, 67
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The Amsterdam Modeling Suite

Evert Jan Baerends, Nestor F. Aguirre, Nick D. Austin, Jochen Autschbach, F. Matthias Bickelhaupt, Rosa Bulo, Chiara Cappelli, Adri C. T. van Duin, Franco Egidi, Célia Fonseca Guerra, Arno Förster, Mirko Franchini, Theodorus P. M. Goumans, Thomas Heine, Matti Hellström, Christoph R. Jacob, Lasse Jensen, Mykhaylo Krykunov, Erik van Lenthe, Artur Michalak, Mariusz M. Mitoraj, Johannes Neugebauer, Valentin Paul Nicu, Pier Philipsen, Harry Ramanantoanina, Robert Rüger, Georg Schreckenbach, Mauro Stener, Marcel Swart, Jos M. Thijssen, Tomáš Trnka, Lucas Visscher, Alexei Yakovlev and Stan van Gisbergen

The Journal of Chemical Physics, 2025, 162
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Dynamic Stereochemistry of a Biphenyl‐Bisprolineamide Model Catalyst and its Imidazolidinone Intermediates

Tino P. Golub, Malte Feßner, Elric Engelage and Christian Merten

Chemistry A European J, 2022, 28
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An Artificial Intelligence Approach for Tackling Conformational Energy Uncertainties in Chiroptical Spectroscopies

Gabriel Marton, Mark A. J. Koenis, Hong‐Bing Liu, Carole A. Bewley, Wybren Jan Buma and Valentin Paul Nicu

Angewandte Chemie, 2023, 135
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Conformational Sampling in Computational Studies of Natural Products: Why Is It Important?

Yuchen Zhou, Ingso Limbu, Mary J. Garson and Elizabeth H. Krenske

J. Nat. Prod., 2024, 87, 2543
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Polarization-dispersive imaging spectrometer for scattering circular dichroism spectroscopy of single chiral nanostructures

Shuang Zhou, Jie Bian, Peng Chen, Mo Xie, Jie Chao, Wei Hu, Yanqing Lu and Weihua Zhang

Light Sci Appl, 2022, 11
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Vibrational optical activity: From discovery and development to future challenges

Laurence A. Nafie

Chirality, 2020, 32, 667
DOI: 10.1002/chir.23191

Conformational distributions of tetrahydro-2-turoic acid in water at different pH values by their IR and vibrational circular dichroism spectra

Yanqing Yang, Mutasem Alshalalfeh and Yunjie Xu

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, 307, 123634
DOI: 10.1016/j.saa.2023.123634

Unbiased Determination of Absolute Configurations by vis-à-vis Comparison of Experimental and Simulated Spectra: The Challenging Case of Diplopyrone

Marco Fusè, Giuseppe Mazzeo, Giovanna Longhi, Sergio Abbate, Marco Masi, Antonio Evidente, Cristina Puzzarini and Vincenzo Barone

J. Phys. Chem. B, 2019, 123, 9230
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Cluster-Weighting in Bulk Phase Vibrational Circular Dichroism

Jan Blasius and Barbara Kirchner

J. Phys. Chem. B, 2020, 124, 7272
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Computational methods and points for attention in absolute configuration determination

Huajie Zhu, Yufang Wang and Laurence A. Nafie

Front. Nat. Prod., 2023, 1
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Vibrational Circular Dichroism for the Assignment of Absolute Configuration of Natural Products in Brazil

Andrea N. L. Batista, Fernando M. dos Santos, Alessandra L. Valverde and João M. Batista

Rev. Bras. Farmacogn., 2021, 31, 612
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Computation of Solid-State Vibrational Circular Dichroism in the Periodic Gauge

Sascha Jähnigen, Anne Zehnacker and Rodolphe Vuilleumier

J. Phys. Chem. Lett., 2021, 12, 7213
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Exploring the Influence of the Phosphorus‐Heteroatom Substitution in Nicotine on Its Electronic and Vibrational Spectroscopic Properties

Shima Taherivardanjani, Luke Wylie, Reinhard Dötzer and Barbara Kirchner

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202302534

Pitfalls in the Optimization of Conformer Populations to Maximize the Similarity between Predicted and Experimental Chiroptical Spectra

Cody L. Covington, Andrew R. Puente and Prasad L. Polavarapu

J. Phys. Chem. A, 2024, 128, 129
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Scaling-up VPT2: A feasible route to include anharmonic correction on large molecules

Marco Fusè, Giuseppe Mazzeo, Giovanna Longhi, Sergio Abbate, Qin Yang and Julien Bloino

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, 311, 123969
DOI: 10.1016/j.saa.2024.123969

Enhancement of the chiroptical response of α‐amino acids via N‐substitution for molecular structure determination using vibrational circular dichroism

Prasad L. Polavarapu, Ernesto Santoro, Cody L. Covington and Vijay Raghavan

Chirality, 2020, 32, 564
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Synthesis, characterization and absolute configurations of methyl ladderanoates

Constance M. Harris, Thomas M. Harris, Donald F. Stec, Nathan D. Schley, Jordan L. Johnson, Cody L. Covington and Prasad L. Polavarapu

Chirality, 2023, 35, 49
DOI: 10.1002/chir.23515

Linear and circular dichroisms of cholesteric liquid crystals in a longitudinal external magnetic field

A.H. Gevorgyan, N.A. Vanyushkin, I.M. Efimov and K.B. Oganesyan

Liquid Crystals, 2023, 50, 1862
DOI: 10.1080/02678292.2023.2219987

Analytical chemistry on many-center chiral compounds based on vibrational circular dichroism: Absolute configuration assignments and determination of contaminant levels

Mark A.J. Koenis, Eveline H. Tiekink, Davita M.E. van Raamsdonk, Nadav U. Joosten, Susanne A. Gooijer, Valentin P. Nicu, Lucas Visscher and Wybren J. Buma

Analytica Chimica Acta, 2019, 1090, 100
DOI: 10.1016/j.aca.2019.09.021

Interpreting vibrational circular dichroism spectra: the Cai•factor for absolute configuration with confidence

Jonathan Lam, Richard J. Lewis and Jonathan M. Goodman

J Cheminform, 2023, 15
DOI: 10.1186/s13321-023-00706-y

Mid‐IR and CH stretching vibrational circular dichroism spectroscopy to distinguish various sources of chirality: The case of quinophaneoxazoline based ruthenium(II) complexes

Marco Fusè, Giuseppe Mazzeo, Sergio Abbate, Renzo Ruzziconi, Julien Bloino and Giovanna Longhi

Chirality, 2024, 36
DOI: 10.1002/chir.23649

An Artificial Intelligence Approach for Tackling Conformational Energy Uncertainties in Chiroptical Spectroscopies

Gabriel Marton, Mark A. J. Koenis, Hong‐Bing Liu, Carole A. Bewley, Wybren Jan Buma and Valentin Paul Nicu

Angew Chem Int Ed, 2023, 62
DOI: 10.1002/anie.202307053