KnowledgeBase Articles Archive

Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies

2017 / Physical Chemistry Chemical Physics

1H-Indazole derivatives exhibit a remarkable property since some of them form chiral supramolecular structures starting from achiral monomers. The present… Continue reading Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies

Conformational landscape and hydrogen bonding in (S)-(−)-perillyc acid: experimental VCD, IR, Raman, and theoretical DFT studies

2012 / Tetrahedron: Asymmetry

(S)-(−)-Perillyc acid (4-isopropenylcyclohexene-1-carboxylic acid) is an intermediate in the limonene and pinene pathway degradation and its measurement in urine is… Continue reading Conformational landscape and hydrogen bonding in (S)-(−)-perillyc acid: experimental VCD, IR, Raman, and theoretical DFT studies

Conformational aspects of polymorphs and phases of 2-propyl-1H-benzimidazole

2018 / CHEMISTRY CRYSTENG

This paper reports on the polymorphism of 2-propyl-1H-benzimidazole (2PrBzIm) induced by temperature change. Upon heating, an irreversible reconstructive-type phase transition… Continue reading Conformational aspects of polymorphs and phases of 2-propyl-1H-benzimidazole

Spontaneous Deracemization of Disc‐like Molecules in the Columnar Phase

2009 / Angewandte Chemie

Chiral discs: Seemingly flat disc‐like molecules form a columnar phase and spontaneously segregate into macroscopic chiral domains (deracemization). Quantum chemical… Continue reading Spontaneous Deracemization of Disc‐like Molecules in the Columnar Phase

Conformational Flexibility in Terpenes: Vibrational Circular Dichroism (VCD), Infrared and Raman Study of S-(−)-Perillaldehyde

2008 / The Journal of Physical Chemistry A

S-(−)-Perillaldehyde (4-isopropenylcyclohex-1-ene-1-carbaldehyde) is a secondary metabolite and an atmospheric pollutant obtained from the oxidation of other terpenes, as limonene and… Continue reading Conformational Flexibility in Terpenes: Vibrational Circular Dichroism (VCD), Infrared and Raman Study of S-(−)-Perillaldehyde

DFT‐Aided Vibrational Circular Dichroism Spectroscopy Study of (−)‐S‐cotinine

2015 / ChemPhysChem

The implementation of a strategy comprising the use of vibrational circular dichroism spectroscopy and DFT calculations allows determination of the… Continue reading DFT‐Aided Vibrational Circular Dichroism Spectroscopy Study of (−)‐S‐cotinine

Electronic and vibrational circular dichroism spectra of (R)-(−)-apomorphine

2012 / Chemical Physics

Apomorphine is a chiral drug molecule; notwithstanding its extraordinary importance, little attention has been paid to the characterization of its… Continue reading Electronic and vibrational circular dichroism spectra of (R)-(−)-apomorphine

Experimental Aspects of Solid State Circular Dichroism

2009 / Chirality

The interest of circular dichroism in the solid state is stimulated by several needs, such as the desire to get… Continue reading Experimental Aspects of Solid State Circular Dichroism

Deducing the molecular properties of zwitterionic, protonated, deprotonated, and double-deprotonated forms of L-cysteine from vibrational spectroscopy (IR, Raman, VCD) and quantum chemical calculations

2013 / Journal of Molecular Modeling

The behavior of L-cysteine (C3H7NO2S, (2R)-2- amino-3-sulfanylpropanoic acid) in water at different pH values was analyzed both experimentally and theoretically.… Continue reading Deducing the molecular properties of zwitterionic, protonated, deprotonated, and double-deprotonated forms of L-cysteine from vibrational spectroscopy (IR, Raman, VCD) and quantum chemical calculations

Chiral Recognition of Amino Acid Enantiomers by a Crown Ether: Chiroptical IR-VCD Response and Computational Study

2013 / The Journal of Physical Chemistry B

We report on a combined experimental and computational study of the chiral recognition of the amino acid serine in protonated… Continue reading Chiral Recognition of Amino Acid Enantiomers by a Crown Ether: Chiroptical IR-VCD Response and Computational Study

Vibrational Circular Dichroism and Theoretical Study of the Conformational Equilibrium in (−)‐S‐Nicotine

2014 / ChemPhysChem

We report an extensive study of the molecular and electronic structure of (−)‐S‐nicotine, to deduce the phenomenon that controls its… Continue reading Vibrational Circular Dichroism and Theoretical Study of the Conformational Equilibrium in (−)‐S‐Nicotine

Conformational landscape of l-threonine in neutral, acid and basic solutions from vibrational circular dichroism spectroscopy and quantum chemical calculations

2013 / Tetrahedron: Asymmetry

The biological relevance of amino acids is well known. They can be used as zwitterionic, cationic or anionic forms according… Continue reading Conformational landscape of l-threonine in neutral, acid and basic solutions from vibrational circular dichroism spectroscopy and quantum chemical calculations

Discrete and sequential formation of helical nanofilaments in mixtures consisting of bent- and rod-shaped molecules

2011 / Soft Matter

We have studied the phase transition from the isotropic to B4 phase in a mixture of bent- and rod-shaped molecules. Highly… Continue reading Discrete and sequential formation of helical nanofilaments in mixtures consisting of bent- and rod-shaped molecules

Sol–gel synthesis of ladder polysilsesquioxanes forming chiral conformations and hexagonal stacking structures

2009 / Journal of Materials Chemistry

Ladder polysilsesquioxanes containing ammonium chloride and chiral groups as side-chains were prepared by sol–gel copolycondensation of 3-aminopropyltriethoxysilane and chiral organotriethoxysilane under acidic conditions, forming… Continue reading Sol–gel synthesis of ladder polysilsesquioxanes forming chiral conformations and hexagonal stacking structures

Vibrational Circular Dichroism Spectroscopic Study on Circularly Polarized Light-induced Chiral Domains in the B4 Phase of a Bent Mesogen

2007 / Chemistry Letters

In this work, we report vibrational circular dichroism (VCD) spectra in chiral domains induced by circularly polarized light (CPL) irradiation… Continue reading Vibrational Circular Dichroism Spectroscopic Study on Circularly Polarized Light-induced Chiral Domains in the B4 Phase of a Bent Mesogen

Investigations of methyl lactate in the presence of reverse micelles by vibrational spectroscopy and circular dichroism

2012 / Vibrational Spectroscopy

The FT-IR and vibrational circular dichroism (VCD) spectra of (S)- and -(R)-methyl lactate have been recorded for neat samples and… Continue reading Investigations of methyl lactate in the presence of reverse micelles by vibrational spectroscopy and circular dichroism

Chiral terpenes in different phases: R-(−)-camphorquinone studied by IR–Raman–VCD spectroscopies and theoretical calculations

2011 / Structural Chemistry

R-(−)-camphorquinone is a bicyclical terpenoid with many usages and application in different fields. Different experimental and theoretical works reveal that… Continue reading Chiral terpenes in different phases: R-(−)-camphorquinone studied by IR–Raman–VCD spectroscopies and theoretical calculations

Conformational landscape in chiral terpenes from vibrational spectroscopy and quantum chemical calculations: S-(+)-carvone

2009 / Vibrational Spectroscopy

S-(+)-carvone (5-isopropenyl-2-methylcyclohex-2-en-1-one) is the primary component in the oil of caraway. Different experimental and theoretical works reveal that there are… Continue reading Conformational landscape in chiral terpenes from vibrational spectroscopy and quantum chemical calculations: S-(+)-carvone

Crystallization and photoluminescent properties of Eu, Gd, Sm, Nd co-doped SrAl2B2O7 nanocrystals phosphors prepared by glass-ceramic technique

2019 / Journal of Luminescence

Ternary strontium aluminum borate glasses co-doped with Europium and Gadolinium or Samarium or Neodymium were prepared via melting-quenching technique. Differential… Continue reading Crystallization and photoluminescent properties of Eu, Gd, Sm, Nd co-doped SrAl2B2O7 nanocrystals phosphors prepared by glass-ceramic technique

Crystallization-induced emission of 1,2-bis(3-methyl-5-(4-alkylphenyl)-2-thienyl)perfluorocyclopentenes: A mechanical and thermal recording system

2019 / Dyes and Pigments

Organic luminescent materials have attracted much attention due to potential application to organic optoelectronics. Search for new molecules with high… Continue reading Crystallization-induced emission of 1,2-bis(3-methyl-5-(4-alkylphenyl)-2-thienyl)perfluorocyclopentenes: A mechanical and thermal recording system

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