Literature DB >> 26583540

The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?

Filippo Lipparini1, Franco Egidi1, Chiara Cappelli1,2, Vincenzo Barone1.   

Abstract

The long-standing problem of the calculation of the optical rotation (OR) of (R)-methyloxirane in aqueous solution at different wavelengths is solved by means of a novel gauge-invariant computational protocol able to take into account at the same time for intramolecular averaging specific and bulk solvent effects, leading for the first time to a quantitative agreement (both sign and absolute value) between computed and experimental OR values at several frequencies.

Entities:  

Year:  2013        PMID： 26583540     DOI： 10.1021/ct400061z

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN： 1549-9618            Impact factor:   6.006


  9 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.  Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.

Authors:  Manuel Hodecker; Malgorzata Biczysko; Andreas Dreuw; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2016-05-26       Impact factor: 6.006

3.  Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges.

Authors:  Ivan Carnimeo; Chiara Cappelli; Vincenzo Barone
Journal:  J Comput Chem       Date:  2015-09-24       Impact factor: 3.376

4.  Multilevel Density Functional Theory.

Authors:  Gioia Marrazzini; Tommaso Giovannini; Marco Scavino; Franco Egidi; Chiara Cappelli; Henrik Koch
Journal:  J Chem Theory Comput       Date:  2021-01-15       Impact factor: 6.006

5.  Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study.

Authors:  Sulejman Skoko; Matteo Ambrosetti; Tommaso Giovannini; Chiara Cappelli
Journal:  Molecules       Date:  2020-12-11       Impact factor: 4.411

6.  Determination of the absolute configuration of conformationally flexible molecules by simulation of chiro-optical spectra: a case study.

Authors:  Michele Mancinelli; Roberta Franzini; Andrea Renzetti; Emanuela Marotta; Claudio Villani; Andrea Mazzanti
Journal:  RSC Adv       Date:  2019-06-10       Impact factor: 4.036

7.  A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications.

Authors:  Filippo Lipparini; Chiara Cappelli; Vincenzo Barone
Journal:  J Chem Phys       Date:  2013-06-21       Impact factor: 3.488

8.  Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane.

Authors:  Vincenzo Barone; Malgorzata Biczysko; Julien Bloino; Cristina Puzzarini
Journal:  J Chem Phys       Date:  2014-07-21       Impact factor: 3.488

9.  Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer.

Authors:  Fan Xie; Marco Fusè; Arsh S Hazrah; Wolfgang Jäger; Vincenzo Barone; Yunjie Xu
Journal:  Angew Chem Int Ed Engl       Date:  2020-10-07       Impact factor: 15.336
  9 in total

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