Spectroscopic and Computational Studies of a Ru(II) Terpyridine Complex:  The Importance of Weak Intermolecular Forces to Photophysical Properties

2007 ◽  
Vol 46 (21) ◽  
pp. 8752-8762 ◽  
Author(s):  
Claudio Garino ◽  
Roberto Gobetto ◽  
Carlo Nervi ◽  
Luca Salassa ◽  
Edward Rosenberg ◽  
...  
Keyword(s):  
Photophysical Properties ◽  
Intermolecular Forces ◽  
Computational Studies ◽  
Weak Intermolecular Forces

Synthesis, photophysical properties, and computational studies of benzothiadiazole and/or phenothiazine based donor/acceptor π-conjugated copolymers

2021 ◽  
Vol 28 (7) ◽  
Author(s):  
Ashraf A. El-Shehawy ◽  
Morad M. El-Hendawy ◽  
Adel M. Attia ◽  
Abdul-Rahman I. A. Abdallah ◽  
Nabiha I. Abdo
Keyword(s):  
Photophysical Properties ◽  
Computational Studies ◽  
Donor Acceptor ◽  
Conjugated Copolymers

4. Gelification and soapiness

2020 ◽  
pp. 63-90
Author(s):  
Tom McLeish
Keyword(s):  
Brownian Motion ◽  
Self Assembly ◽  
Soft Matter ◽  
Intermolecular Forces ◽  
Two Dimensional ◽  
Important Distinction ◽  
One Dimensional ◽  
The Third ◽  
Self Assembled ◽  
Weak Intermolecular Forces

‘Gelification and soapiness’ looks at the third class of soft matter: ‘self-assembly’. Like the colloids of inks and clays, and the polymers of plastics and rubbers, ‘self-assembled’ soft matter also emerges as a surprising consequence of Brownian motion combined with weak intermolecular forces. Like them, it also leads to explanations of a very rich world of materials and phenomena, such as gels, foams, soaps, and ultimately to many of the structures of biological life. There is an important distinction that needs to be made between one-dimensional and two-dimensional self-assembly.

Synthesis, Photophysical Properties and Computational Studies of beta‐Substituted Porphyrin Dyads

2020 ◽  
Vol 15 (13) ◽  
pp. 2015-2028
Author(s):  
Praseetha E. Kesavan ◽  
Vijayalakshmi Pandey ◽  
Masatoshi Ishida ◽  
Hiroyuki Furuta ◽  
Shigeki Mori ◽  
...  
Keyword(s):  
Photophysical Properties ◽  
Computational Studies

Synthesis, luminescence and electrochemical properties of luminescent dinuclear mixed-valence gold complexes with alkynyl bridges

2015 ◽  
Vol 2 (5) ◽  
pp. 453-466 ◽  
Author(s):  
Ling-Ling Hung ◽  
Wai Han Lam ◽  
Keith Man-Chung Wong ◽  
Eddie Chung-Chin Cheng ◽  
Nianyong Zhu ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Photophysical Properties ◽  
Mixed Valence ◽  
Computational Studies ◽  
Gold Complexes

A series of luminescent dinuclear mixed-valence gold alkynyl complexes was synthesized. Their photophysical properties can be tuned by varying the nature of the alkynyl bridges, as supported by computational studies.

scholarly journals Fast and accurate quantum Monte Carlo for molecular crystals

2018 ◽  
Vol 115 (8) ◽  
pp. 1724-1729 ◽  
Author(s):  
Andrea Zen ◽  
Jan Gerit Brandenburg ◽  
Jiří Klimeš ◽  
Alexandre Tkatchenko ◽  
Dario Alfè ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Materials Science ◽  
Computational Cost ◽  
Molecular Crystals ◽  
Intermolecular Forces ◽  
High Accuracy ◽  
Computational Approach ◽  
Large Molecules ◽  
Weak Intermolecular Forces

Computer simulation plays a central role in modern-day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of materials of great technological importance which are challenging for even the most sophisticated ab initio electronic structure theories to accurately describe. This is partly because they are held together by a balance of weak intermolecular forces but also because the primitive cells of molecular crystals are often substantially larger than those of atomic solids. Here, we demonstrate that diffusion quantum Monte Carlo (DMC) delivers subchemical accuracy for a diverse set of molecular crystals at a surprisingly moderate computational cost. As such, we anticipate that DMC can play an important role in understanding and predicting the properties of a large number of molecular crystals, including those built from relatively large molecules which are far beyond reach of other high-accuracy methods.

Indolyl-substituted carbazole derivatives: Electrochemical and photophysical properties and computational studies

2016 ◽  
Vol 640 (1) ◽  
pp. 59-70
Author(s):  
R. Keruckiene ◽  
D. Peckus ◽  
T. Tamulevicius ◽  
S. Tamulevicius ◽  
M. Daniels ◽  
...  
Keyword(s):  
Photophysical Properties ◽  
Computational Studies ◽  
Carbazole Derivatives

Die Abhängigkeit der Fluoreszenzquantenausbeute von der Anregungswellenlänge bei Carbonylverbindungen des Pyrens

1974 ◽  
Vol 29 (5) ◽  
pp. 804-809
Author(s):  
P. Kröning
Keyword(s):  
Wave Length ◽  
Intermolecular Forces ◽  
Short Wave ◽  
Dilute Solution ◽  
Concentrated Solutions ◽  
Polar Solvents ◽  
Excitation Wave ◽  
Long Wave ◽  
Weak Intermolecular Forces ◽  
Monomer Fluorescence

Abstract Pyrene-3-aldehyde, 3-acetylpyrene and 3-benzoylpyrene show almost no fluorescence in dilute solution in non-polar solvents. In more concentrated solutions, however, a long wave fluorescence is observed, showing the existence of weak intermolecular forces, even in the ground state. In polar solvents, pyrene-3-aldehyde and 3-acetylpyrene exhibit short wave monomer fluorescence whilst 3-benzoylpyrene does not fluoresce. The intensity for both long and short wave fluorescence is dependent upon the excitation wave length and is a maximum for excitation in the weak long wave tail of the first absorption band. Molecules are thought to have a greater absorption in this region if they interact strongly with their polar or polarizable surroundings. Due to the very short singlet lifetime of isolated monomers (τ<C10-10 sec), such molecules have a greater probability of forming a fluorescence state than more weakly interacting ones.

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