Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol-Reference-Cited by-同舟云学术

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Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol

Published:2024-07-30 Issue:31 Volume:15 Page:7992-7999
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Nottoli Michele¹^ORCID,Vanich Edoardo²,Cupellini Lorenzo²^ORCID,Scalmani Giovanni³^ORCID,Pelosi Chiara²^ORCID,Lipparini Filippo²^ORCID

Affiliation:

1. Institute of Applied Analysis and Numerical Simulation, Universität Stuttgart, Pfaffenwaldring 57, D-70569, Stuttgart, Germany

2. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, I-56124 Pisa, Italy

3. Gaussian, Inc., 340 Quinnipiac Street Building 40, Wallingford, Connecticut 06492, United States

Funder

Gaussian

Ministero dell'Universit? e della Ricerca

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.4c01550

Reference68 articles.

1. Comprehensive Chiroptical Spectroscopy

2. Optical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach

3. Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systems

4. Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems

5. Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes

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