Literature DB >> 22135801

Modeling solvent effects on chiroptical properties.

Benedetta Mennucci1, Chiara Cappelli, Roberto Cammi, Jacopo Tomasi.   

Abstract

In this article, the most advanced extensions of solvation models to chiroptical properties of solvated systems will be reviewed. The main aspects determining the complex phenomenon of solvation will be first discussed in terms of the physical interactions beyond them and successively translated in a computational language introducing the specific models. A particular attention will be devoted to the family of solvation models which couple a quantum-mechanical description of the molecular solute and a continuum description of the solvent. The theoretical analysis will be supported with examples of applications showing the potentialities of the models and their accuracy in capturing the essence of solvent effects on optically active molecules.
© 2011 Wiley-Liss, Inc.

Year:  2011        PMID: 22135801     DOI: 10.1002/chir.20984

Source DB:  PubMed          Journal:  Chirality        ISSN: 0899-0042            Impact factor:   2.437


  7 in total

1.  Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine.

Authors:  Franco Egidi; Julien Bloino; Chiara Cappelli; Vincenzo Barone
Journal:  Chirality       Date:  2013-07-16       Impact factor: 2.437

2.  Reconciliation of chemical, enzymatic, spectroscopic and computational data to assign the absolute configuration of the DNA base lesion spiroiminodihydantoin.

Authors:  Aaron M Fleming; Anita M Orendt; Yanan He; Judy Zhu; Rina K Dukor; Cynthia J Burrows
Journal:  J Am Chem Soc       Date:  2013-11-21       Impact factor: 15.419

3.  On the Absolute Stereochemistry of Tolterodine: A Circular Dichroism Study.

Authors:  Marcin Górecki; Valerio Zullo; Anna Iuliano; Gennaro Pescitelli
Journal:  Pharmaceuticals (Basel)       Date:  2019-01-26

4.  Natural and magnetic circular dichroism spectra of nucleosides: effect of the dynamics and environment.

Authors:  Jakub Kaminský; Valery Andrushchenko; Petr Bouř
Journal:  RSC Adv       Date:  2021-02-23       Impact factor: 3.361

5.  Proton-coupled electron transfer of catechin in tea wine: the enhanced mechanism of anti-oxidative capacity.

Authors:  Yirong Xia; Xintong Wang; Hechen Sun; Ximing Huang
Journal:  RSC Adv       Date:  2021-12-15       Impact factor: 4.036

6.  Dynamic Stereochemistry of a Biphenyl-Bisprolineamide Model Catalyst and its Imidazolidinone Intermediates.

Authors:  Tino P Golub; Malte Feßner; Elric Engelage; Christian Merten
Journal:  Chemistry       Date:  2022-06-23       Impact factor: 5.020

7.  Polyoxygenated cyathane diterpenoids from the mushroom Cyathus africanus, and their neurotrophic and anti-neuroinflammatory activities.

Authors:  Jing Wei; Wan-Hui Guo; Chen-Yu Cao; Rong-Wei Kou; Yuan-Zhen Xu; Marcin Górecki; Lorenzo Di Bari; Gennaro Pescitelli; Jin-Ming Gao
Journal:  Sci Rep       Date:  2018-02-01       Impact factor: 4.379

  7 in total

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