Vibrational Circular Dichroism within the Polarizable Continuum Model:  A Theoretical Evidence of Conformation Effects and Hydrogen Bonding for (S)-(−)-3-Butyn-2-ol in CCl4Solution

Chiara Cappelli; Stefano Corni; Benedetta Mennucci; Roberto Cammi; Jacopo Tomasi

doi:10.1021/jp021273e

Vibrational Circular Dichroism within the Polarizable Continuum Model: A Theoretical Evidence of Conformation Effects and Hydrogen Bonding for (S)-(−)-3-Butyn-2-ol in CCl4Solution

The Journal of Physical Chemistry A ◽

10.1021/jp021273e ◽

2002 ◽

Vol 106 (51) ◽

pp. 12331-12339 ◽

Cited By ~ 68

Author(s):

Chiara Cappelli ◽

Stefano Corni ◽

Benedetta Mennucci ◽

Roberto Cammi ◽

Jacopo Tomasi

Keyword(s):

Hydrogen Bonding ◽

Circular Dichroism ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Vibrational Circular Dichroism ◽

Theoretical Evidence ◽

Polarizable Continuum ◽

Circular Dichroïsm

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Cavity field effects within a polarizable continuum model of solvation: Application to the calculation of electronic circular dichroism spectra of R-(+)-3-methyl-cyclopentanone

International Journal of Quantum Chemistry ◽

10.1002/qua.22804 ◽

2010 ◽

Vol 111 (4) ◽

pp. 826-838 ◽

Cited By ~ 16

Author(s):

Silvio Pipolo ◽

Roberto Cammi ◽

Antonio Rizzo ◽

Chiara Cappelli ◽

Benedetta Mennucci ◽

...

Keyword(s):

Circular Dichroism ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Cavity Field ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Field Effects ◽

Polarizable Continuum ◽

Circular Dichroïsm

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Polarizable continuum model study of solvent effects on electronic circular dichroism parameters

The Journal of Chemical Physics ◽

10.1063/1.1829046 ◽

2005 ◽

Vol 122 (2) ◽

pp. 024106 ◽

Cited By ~ 42

Author(s):

Magdalena Pecul ◽

Domenico Marchesan ◽

Kenneth Ruud ◽

Sonia Coriani

Keyword(s):

Circular Dichroism ◽

Solvent Effects ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Electronic Circular Dichroism ◽

Model Study ◽

Polarizable Continuum ◽

Circular Dichroïsm

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Vibrational Circular Dichroism, Predominant Conformations, and Hydrogen Bonding in (S)-(−)-3-Butyn-2-ol

The Journal of Physical Chemistry A ◽

10.1021/jp992576k ◽

2000 ◽

Vol 104 (9) ◽

pp. 1822-1826 ◽

Cited By ~ 15

Author(s):

Feng Wang ◽

Prasad L. Polavarapu

Keyword(s):

Hydrogen Bonding ◽

Circular Dichroism ◽

Vibrational Circular Dichroism ◽

Circular Dichroïsm

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Vibrational Circular Dichroism Studies Of Interchain Hydrogen Bonding In Tripodal Peptide Molecules

10.1117/12.969400 ◽

1989 ◽

Cited By ~ 1

Author(s):

M. G. Paterlini ◽

T. B. Freedman ◽

L. A. Nafie ◽

Y. Tor ◽

A. Shanzer

Keyword(s):

Hydrogen Bonding ◽

Circular Dichroism ◽

Vibrational Circular Dichroism ◽

Circular Dichroïsm

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Vibrational circular dichroism of 2,6-di-sec-butyl-4-methylpyridine and 2,6-di-sec-butyl-4-methylpyridine-N-oxide: theoretical evidence on the existence of multiple –CH, –CH2, and –CH3⋯O intramolecular hydrogen bonds on the nitroxide oxygen

Tetrahedron Asymmetry ◽

10.1016/j.tetasy.2014.04.007 ◽

2014 ◽

Vol 25 (9) ◽

pp. 725-735 ◽

Cited By ~ 3

Author(s):

Florina Teodorescu ◽

Jean-Valère Naubron ◽

Cornelia Uncuţa ◽

Petru Ivan Filip ◽

Emeric Bartha ◽

...

Keyword(s):

Circular Dichroism ◽

Hydrogen Bonds ◽

Vibrational Circular Dichroism ◽

Intramolecular Hydrogen Bonds ◽

Theoretical Evidence ◽

Intramolecular Hydrogen ◽

Circular Dichroïsm

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Hydrogen Bonding in 1,1′-Bi-2-naphthol within the Polarizable Continuum Model

The Journal of Physical Chemistry B ◽

10.1021/jp801868x ◽

2008 ◽

Vol 112 (34) ◽

pp. 10638-10651 ◽

Cited By ~ 1

Author(s):

Nikola Biliškov ◽

Goran Baranović

Keyword(s):

Hydrogen Bonding ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Polarizable Continuum

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Intra- versus Intermolecular Hydrogen Bonding: Solvent-Dependent Conformational Preferences of a Common Supramolecular Binding Motif from 1 H NMR and Vibrational Circular Dichroism Spectra

Chemistry - A European Journal ◽

10.1002/chem.201703643 ◽

2017 ◽

Vol 23 (71) ◽

pp. 17915-17922 ◽

Cited By ~ 8

Author(s):

Daniel P. Demarque ◽

Christian Merten

Keyword(s):

Hydrogen Bonding ◽

Circular Dichroism ◽

Vibrational Circular Dichroism ◽

Binding Motif ◽

Intermolecular Hydrogen Bonding ◽

Circular Dichroism Spectra ◽

H Nmr ◽

Conformational Preferences ◽

Circular Dichroïsm

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Lactic acid in solution: Investigations of lactic acid self-aggregation and hydrogen bonding interactions with water and methanol using vibrational absorption and vibrational circular dichroism spectroscopies

The Journal of Chemical Physics ◽

10.1063/1.2806192 ◽

2008 ◽

Vol 128 (1) ◽

pp. 014508 ◽

Cited By ~ 71

Author(s):

Martin Losada ◽

Ha Tran ◽

Yunjie Xu

Keyword(s):

Hydrogen Bonding ◽

Lactic Acid ◽

Circular Dichroism ◽

Vibrational Circular Dichroism ◽

Vibrational Absorption ◽

Hydrogen Bonding Interactions ◽

Circular Dichroïsm ◽

Self Aggregation

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Probing chiral solute-water hydrogen bonding networks by chirality transfer effects: A vibrational circular dichroism study of glycidol in water

The Journal of Chemical Physics ◽

10.1063/1.3116582 ◽

2009 ◽

Vol 130 (16) ◽

pp. 164506 ◽

Cited By ~ 42

Author(s):

Guochun Yang ◽

Yunjie Xu

Keyword(s):

Hydrogen Bonding ◽

Circular Dichroism ◽

Vibrational Circular Dichroism ◽

Transfer Effects ◽

Chirality Transfer ◽

Hydrogen Bonding Networks ◽

Circular Dichroïsm ◽

Solute Water ◽

Water Hydrogen

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Including Thermal Disorder of Hydrogen Bonding to Describe the Vibrational Circular Dichroism Spectrum of Zwitterionicl-Alanine in Water

The Journal of Physical Chemistry A ◽

10.1021/jp508205k ◽

2014 ◽

Vol 119 (21) ◽

pp. 5099-5106 ◽

Cited By ~ 3

Author(s):

Ednilsom Orestes ◽

Carlos Bistafa ◽

Roberto Rivelino ◽

Sylvio Canuto

Keyword(s):

Hydrogen Bonding ◽

Circular Dichroism ◽

Circular Dichroism Spectrum ◽

Vibrational Circular Dichroism ◽

Thermal Disorder ◽

Circular Dichroïsm

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