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

Author(s):  
Pierre Thureau ◽  
Isaure Carvin ◽  
Fabio Ziarelli ◽  
Stéphane Viel ◽  
Giulia Mollica

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.

2019 ◽  
Author(s):  
Pierre Thureau ◽  
Isaure Carvin ◽  
Fabio Ziarelli ◽  
Stéphane Viel ◽  
Giulia Mollica

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.


2019 ◽  
Vol 131 (45) ◽  
pp. 16480-16480
Author(s):  
Pierre Thureau ◽  
Isaure Carvin ◽  
Fabio Ziarelli ◽  
Stéphane Viel ◽  
Giulia Mollica

2019 ◽  
Vol 58 (45) ◽  
pp. 16047-16051 ◽  
Author(s):  
Pierre Thureau ◽  
Isaure Carvin ◽  
Fabio Ziarelli ◽  
Stéphane Viel ◽  
Giulia Mollica

2019 ◽  
Vol 131 (45) ◽  
pp. 16193-16197
Author(s):  
Pierre Thureau ◽  
Isaure Carvin ◽  
Fabio Ziarelli ◽  
Stéphane Viel ◽  
Giulia Mollica

2019 ◽  
Vol 58 (45) ◽  
pp. 16330-16330
Author(s):  
Pierre Thureau ◽  
Isaure Carvin ◽  
Fabio Ziarelli ◽  
Stéphane Viel ◽  
Giulia Mollica

2008 ◽  
Vol 73 (6-7) ◽  
pp. 786-794 ◽  
Author(s):  
B. Andes Hess ◽  
Lidia Smentek

A conformational analysis of squalene encapsulated in squalene-hopene cyclase has been performed based on Schulz's X-ray structure and our DFT calculations. Based on this analysis it is concluded that the formation of rings A-D in the cyclization of squalene are likely to be a concerted but highly asynchronous reaction.


1995 ◽  
Vol 94 (12) ◽  
pp. 1013-1018 ◽  
Author(s):  
Itaru Tsukushi ◽  
Osamu Yamamuro ◽  
Takasuke Matsuo

2021 ◽  
Vol 125 (4) ◽  
pp. 1012-1024
Author(s):  
Miguel Rivera ◽  
Ljiljana Stojanović ◽  
Rachel Crespo-Otero

2021 ◽  
Author(s):  
Anna Agnieszka Hoser ◽  
Marcin Sztylko ◽  
Damian Trzybiński ◽  
Anders Østergaard Madsen

A framework for estimation of thermodynamic properties for molecular crystals via refinement of frequencies from DFT calculations against X-ray diffraction data is presented. The framework provides an efficient approach to...


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