scholarly journals Vibrational properties of organic donor-acceptor molecular crystals: Anthracene-pyromellitic-dianhydride (PMDA) as a case study

2015 ◽  
Vol 143 (22) ◽  
pp. 224503 ◽  
Author(s):  
A. Fonari ◽  
N. S. Corbin ◽  
D. Vermeulen ◽  
K. P. Goetz ◽  
O. D. Jurchescu ◽  
...  
Keyword(s):  
Molecular Crystals ◽  
Pyromellitic Dianhydride ◽  
Vibrational Properties ◽  
Donor Acceptor

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.

Computational Procedure of Lattice Energy Using the Ab Initio MO Method

2003 ◽  
Vol 02 (02) ◽  
pp. 233-244 ◽  
Author(s):  
Kanade Nagayoshi ◽  
Tohru Ikeda ◽  
Kazuo Kitaura ◽  
Shigeru Nagase
Keyword(s):  
Ab Initio ◽  
Molecular Crystals ◽  
Lattice Energy ◽  
Computational Procedure ◽  
Basis Set ◽  
Full Account ◽  
Packing Structure ◽  
Donor Acceptor ◽  
Ab Initio Mo ◽  
Experimental Values

Recently, we have proposed a computational procedure for calculations of lattice energies of molecular crystals using the ab initio MO method. This procedure does not use potential functions and is applicable to a variety of molecular crystals. The procedure has been successfully applied to calculation of packing structure of electron donor-acceptor complex, H3N–BF3, and hydrogen bonding crystal, CH3OH. In this work, we present a full account of the computational procedure. This method is applied to the packing structure calculations of hydrocarbon crystals, C2H2, C2H4 and C6H6. The lattice parameters optimized at the MP2/6-311++G** level are in good agreement with the experimental values. The basis set dependence of the lattice constants is also discussed for several crystals.

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