35Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles

2016 ◽  
Vol 120 (20) ◽  
pp. 11121-11130 ◽  
Author(s):  
Patrick M. J. Szell ◽  
David L. Bryce
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Computational Study ◽  
Halogen Bond ◽  
Single Component

A kinetic study of mechanochemical halogen bond formation by in situ31P solid-state NMR spectroscopy

2017 ◽  
Vol 53 (71) ◽  
pp. 9930-9933 ◽  
Author(s):  
Yijue Xu ◽  
Lysiane Champion ◽  
Bulat Gabidullin ◽  
David L. Bryce
Keyword(s):  
Activation Energy ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Kinetic Study ◽  
Solid State Nmr ◽  
Halogen Bond ◽  
Bond Formation ◽  
Nmr Studies ◽  
Solid State Nmr Spectroscopy

In situ 31P solid-state NMR studies of mechanochemical halogen bond formation provide insights into the cocrystallisation process and an estimate of the activation energy.

scholarly journals Inside Cover: Natural Abundance 15 N and 13 C Solid-State NMR Chemical Shifts: High Sensitivity Probes of the Halogen Bond Geometry (Chem. Eur. J. 47/2016)

2016 ◽  
Vol 22 (47) ◽  
pp. 16694-16694 ◽  
Author(s):  
Paolo Cerreia Vioglio ◽  
Luca Catalano ◽  
Vera Vasylyeva ◽  
Carlo Nervi ◽  
Michele R. Chierotti ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Halogen Bond ◽  
Chemical Shifts ◽  
High Sensitivity ◽  
Natural Abundance ◽  
Nmr Chemical Shifts

A Solid-State NMR, X-ray Diffraction, and ab Initio Computational Study of Hydrogen-Bond Structure and Dynamics of Pyrazole-4-Carboxylic Acid Chains

2001 ◽  
Vol 123 (32) ◽  
pp. 7898-7906 ◽  
Author(s):  
Concepción Foces-Foces ◽  
Aurea Echevarría ◽  
Nadine Jagerovic ◽  
Ibon Alkorta ◽  
José Elguero ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Carboxylic Acid ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Computational Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure And Dynamics

Template-Aluminosilicate Structures at the Early Stages of Zeolite ZSM-5 Formation. A Combined Preparative, Solid-state NMR, and Computational Study

2005 ◽  
Vol 109 (48) ◽  
pp. 22767-22774 ◽  
Author(s):  
Pieter C. M. M. Magusin ◽  
Vadim E. Zorin ◽  
Alexander Aerts ◽  
Christophe J. Y. Houssin ◽  
Alexei L. Yakovlev ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Computational Study ◽  
Early Stages

scholarly journals Unravelling moisture-induced CO2 chemisorption mechanisms in amine-modified silica sorbents at the molecular scale

2021 ◽  
Author(s):  
Mariana Sardo ◽  
Rui Afonso ◽  
Joanna Juźków ◽  
Marlene Pacheco ◽  
Marta Bordonhos ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Computational Study ◽  
Modified Silica ◽  
Partial Pressures ◽  
Molecular Scale ◽  
Co2 Chemisorption ◽  
Influence Of Water

This work entails a comprehensive solid-state NMR and computational study of the influence of water and CO2 partial pressures on the CO2-adducts formed in amine-grafted silica sorbents. Our approach provides...

Coordination polymers of paramagnetic bis(leucinato)copper(ii) diastereomers: experimental and computational study of the stereoisomerism and conformations

CrystEngComm ◽  
2020 ◽  
Vol 22 (34) ◽  
pp. 5587-5600
Author(s):  
Darko Vušak ◽  
Jelena Pejić ◽  
Mia Jurković ◽  
Gábor Szalontai ◽  
Jasmina Sabolović
Keyword(s):  
Molecular Modeling ◽  
Solid State ◽  
Coordination Polymers ◽  
Solid State Nmr ◽  
Computational Study ◽  
X Ray Diffraction ◽  
X Ray

The syntheses, X-ray diffraction, solid state NMR and molecular modeling determined (dis)similarities between the coordination polymers of two bis(leucinato)copper(ii) diastereomers.

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