Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in a bis-thiophene derivative

2010 ◽  
Vol 12 (30) ◽  
pp. 8500 ◽  
Author(s):  
Jonas Moellmann ◽  
Stefan Grimme
Keyword(s):  
Molecular Crystals ◽  
Thiophene Derivative ◽  
Dispersion Effects ◽  
London Dispersion

scholarly journals London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study

2019 ◽  
Vol 21 (22) ◽  
pp. 11569-11577 ◽  
Author(s):  
Qing Lu ◽  
Frank Neese ◽  
Giovanni Bistoni
Keyword(s):  
Coupled Cluster ◽  
Local Energy ◽  
Energy Decomposition ◽  
Dispersion Effects ◽  
London Dispersion

The coupled-cluster-based local energy decomposition (LED) analysis is used to elucidate the nature of the TM–alkane interaction in alkane σ-complexes.

Orthogonal H-bonding synthons, actual and virtual structures in molecular crystals: a case study

CrystEngComm ◽  
2014 ◽  
Vol 16 (39) ◽  
pp. 9168-9175 ◽  
Author(s):  
Roberto Centore ◽  
Mauro Causà ◽  
Francesca Cerciello ◽  
Fabio Capone ◽  
Sandra Fusco
Keyword(s):  
Molecular Crystals ◽  
Virtual Structures

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

Isomorphic substitution in molecular crystals and geometry of hypervalent tellurium: comments inspired by a case study of RMeTeI2 and [RMe2Te]+I− (R = Ph, Fc)

2019 ◽  
Vol 43 (31) ◽  
pp. 12225-12232 ◽  
Author(s):  
Yury V. Torubaev ◽  
Fedor M. Dolgushin ◽  
Ivan V. Skabitsky ◽  
Alexandra E. Popova
Keyword(s):  
Molecular Crystals ◽  
Isomorphic Substitution ◽  
Isolated Molecules

Unusual isomorphic substitution in the crystals of [FcMe2Te]+I− with an admixture of Te–I ionized [FcMeTeI+]I− supports the 3c-4e as a general, seamless bonding model for the hypervalent tellurium in both the isolated molecules and crystals.

Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study

2014 ◽  
Vol 10 (12) ◽  
pp. 5577-5585 ◽  
Author(s):  
Davide Presti ◽  
Fréderic Labat ◽  
Alfonso Pedone ◽  
Michael J. Frisch ◽  
Hrant P. Hratchian ◽  
...  
Keyword(s):  
Molecular Crystals ◽  
Computational Protocol
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