The Nature of the C–H· · ·X Intermolecular Interactions in Molecular Crystals. A Theoretical Perspective

2006 ◽  
pp. 193-244 ◽  
Author(s):  
Juan J. Novoa ◽  
Fernando Mota ◽  
Emiliana D'Oria
Keyword(s):  
Intermolecular Interactions ◽  
Theoretical Perspective ◽  
Molecular Crystals

scholarly journals Intermolecular interactions in molecular crystals and their effect on thermally activated delayed fluorescence of helicene-based emitters

2018 ◽  
Vol 6 (39) ◽  
pp. 10557-10568 ◽  
Author(s):  
Anastasia Klimash ◽  
Piotr Pander ◽  
Wim T. Klooster ◽  
Simon J. Coles ◽  
Przemyslaw Data ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Molecular Crystals ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Donor Acceptor

In crystals of donor–acceptor helicene molecules, thermally activated delayed fluorescence (TADF) is strongly enhanced by the presence of occluded hexane molecules.

The nature of intermolecular interactions in pyridinium–anion–β-hexachlorocyclohexane molecular crystals

2017 ◽  
Vol 19 (31) ◽  
pp. 20691-20698 ◽  
Author(s):  
I. G. Grosu ◽  
M. I. Rednic ◽  
M. Miclăuş ◽  
I. Grosu ◽  
A. Bende
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Molecular Crystal ◽  
Molecular Crystals ◽  
Pyridinium Cations ◽  
High Level

The nature of intermolecular interactions in different molecular crystal configurations formed by pyridinium cations, chloride or bromide anions as well as β-hexachlorocyclohexane (β-HCH) molecules has been investigated using high level ab initio quantum chemistry methods.

scholarly journals Incisive Probing of Intermolecular Interactions in Molecular Crystals: Core Level Spectroscopy Combined with Density Functional Theory

2014 ◽  
Vol 118 (42) ◽  
pp. 12121-12129 ◽  
Author(s):  
Joanna S. Stevens ◽  
Che R. Seabourne ◽  
Cherno Jaye ◽  
Daniel A. Fischer ◽  
Andrew J. Scott ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Molecular Crystals ◽  
Core Level ◽  
Functional Theory
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