scholarly journals A Karplus Equation for the Conformational Analysis of Organic Molecular Crystals

2019 ◽  
Vol 131 (45) ◽  
pp. 16193-16197
Author(s):  
Pierre Thureau ◽  
Isaure Carvin ◽  
Fabio Ziarelli ◽  
Stéphane Viel ◽  
Giulia Mollica
Keyword(s):  
Conformational Analysis ◽  
Molecular Crystals ◽  
Karplus Equation ◽  
Organic Molecular Crystals

scholarly journals Rücktitelbild: A Karplus Equation for the Conformational Analysis of Organic Molecular Crystals (Angew. Chem. 45/2019)

2019 ◽  
Vol 131 (45) ◽  
pp. 16480-16480
Author(s):  
Pierre Thureau ◽  
Isaure Carvin ◽  
Fabio Ziarelli ◽  
Stéphane Viel ◽  
Giulia Mollica
Keyword(s):  
Conformational Analysis ◽  
Molecular Crystals ◽  
Karplus Equation ◽  
Organic Molecular Crystals

scholarly journals A Karplus Equation for the Conformational Analysis of Organic Molecular Crystals

2019 ◽  
Vol 58 (45) ◽  
pp. 16047-16051 ◽  
Author(s):  
Pierre Thureau ◽  
Isaure Carvin ◽  
Fabio Ziarelli ◽  
Stéphane Viel ◽  
Giulia Mollica
Keyword(s):  
Conformational Analysis ◽  
Molecular Crystals ◽  
Karplus Equation ◽  
Organic Molecular Crystals

Back Cover: A Karplus Equation for the Conformational Analysis of Organic Molecular Crystals (Angew. Chem. Int. Ed. 45/2019)

2019 ◽  
Vol 58 (45) ◽  
pp. 16330-16330
Author(s):  
Pierre Thureau ◽  
Isaure Carvin ◽  
Fabio Ziarelli ◽  
Stéphane Viel ◽  
Giulia Mollica
Keyword(s):  
Conformational Analysis ◽  
Molecular Crystals ◽  
Karplus Equation ◽  
Back Cover ◽  
Organic Molecular Crystals

scholarly journals A Karplus Equation for the Conformational Analysis of Organic Molecular Crystals

2019 ◽  
Author(s):  
Pierre Thureau ◽  
Isaure Carvin ◽  
Fabio Ziarelli ◽  
Stéphane Viel ◽  
Giulia Mollica
Keyword(s):  
Dft Calculations ◽  
Conformational Analysis ◽  
Organic Compounds ◽  
Liquid State ◽  
Structural Investigation ◽  
Molecular Crystals ◽  
Molecular Fragment ◽  
Dihedral Angles ◽  
Organic Molecular Crystals ◽  
Karplus Relationship

In the liquid state, vicinal J couplings (3J) have been extensively used for conformational analysis of organic compounds, peptides and proteins through the use of empirical Karplus equations. Contrastingly, there are essentially no examples of the use of 3J for quantitative structural investigation of solids. With the support of DFT calculations, we show that 13C-13C 3J couplings measured on a series of 13C-enriched solids can be related to the dihedral angle of the corresponding molecular fragment by a simple Karplus relationship. We show that such function could be successfully used to deduce dihedral angles on a solid compound with known structure.

scholarly journals A Karplus Equation for the Conformational Analysis of Organic Molecular Crystals

2019 ◽  
Author(s):  
Pierre Thureau ◽  
Isaure Carvin ◽  
Fabio Ziarelli ◽  
Stéphane Viel ◽  
Giulia Mollica
Keyword(s):  
Dft Calculations ◽  
Conformational Analysis ◽  
Organic Compounds ◽  
Liquid State ◽  
Structural Investigation ◽  
Molecular Crystals ◽  
Molecular Fragment ◽  
Dihedral Angles ◽  
Organic Molecular Crystals ◽  
Karplus Relationship

In the liquid state, vicinal J couplings (3J) have been extensively used for conformational analysis of organic compounds, peptides and proteins through the use of empirical Karplus equations. Contrastingly, there are essentially no examples of the use of 3J for quantitative structural investigation of solids. With the support of DFT calculations, we show that 13C-13C 3J couplings measured on a series of 13C-enriched solids can be related to the dihedral angle of the corresponding molecular fragment by a simple Karplus relationship. We show that such function could be successfully used to deduce dihedral angles on a solid compound with known structure.

Solid state amorphization of organic molecular crystals using a vibrating mill

1995 ◽  
Vol 94 (12) ◽  
pp. 1013-1018 ◽  
Author(s):  
Itaru Tsukushi ◽  
Osamu Yamamuro ◽  
Takasuke Matsuo
Keyword(s):  
Solid State ◽  
Molecular Crystals ◽  
Organic Molecular Crystals ◽  
State Amorphization

scholarly journals Role of Conical Intersections on the Efficiency of Fluorescent Organic Molecular Crystals

2021 ◽  
Vol 125 (4) ◽  
pp. 1012-1024
Author(s):  
Miguel Rivera ◽  
Ljiljana Stojanović ◽  
Rachel Crespo-Otero
Keyword(s):  
Molecular Crystals ◽  
Conical Intersections ◽  
Organic Molecular Crystals
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