Results 51 to 60 of about 1,415,920 (286)

Effect of molecular and electronic structure on the light harvesting properties of dye sensitizers [PDF]

, 2007
The systematic trends in structural and electronic properties of perylene diimide (PDI) derived dye molecules have been investigated by DFT calculations based on projector augmented wave (PAW) method including gradient corrected exchange-correlation ...
Acebal P., Alstrum-Acevedo J. H., Banuelos Prieto J., Becke A. D., Benkö G., Blöchl P. E., Braun D., Brocks G., Campbell L., Chakraborty S., D. Uner, Daul C., Dreuw A., Duncan W. R., E. Mete, Eisenberg R., Ferrere S., Ford W. E., Gorelsky S. I., Grätzel M., Hara K., Hay P. J., Henkelman G., Hinsch A., Kallioinen J., Kendall R. A., Kober E. M., Kondov I., Kresse G., Kresse G., Kresse G., Lee C., M. Çakmak, Martineau D., Naito K., Nakade S., O'Reagan B., O. Gulseren, Ozcan O., Pasveer W. F., Perdew J. P., Persson P., Rillema D. P., Saes M., Schmidt-Mende L., Stier W., Tachibana Y., Thompson D. W., Wang P., Wang P., Yukruk F., Ş. Ellialtoǧlu   +51 more
core   +3 more sources

“Anti‐Electrostatic” Halogen Bonding

Angewandte Chemie, 2020
Halogen bonding is often described as being driven predominantly by electrostatics, and thus adducts between anionic halogen bond (XB) donors (halogen‐based Lewis acids) and anions seem counterintuitive.
Jana M. Holthoff, E. Engelage, R. Weiss, S. Huber   +3 more
semanticscholar   +1 more source

5-Iodo-1-Arylpyrazoles as Potential Benchmarks for Investigating the Tuning of the Halogen Bonding

Crystals, 2020
5-Iodo-1-arylpyrazoles are interesting templates for investigating the halogen bond propensity in small molecules other than the already well-known halogenated molecules such as tetrafluorodiiodobenzene.
Denisa Dumitrescu, Sergiu Shova, Isabela C. Man, Mino R. Caira, Marcel Mirel Popa, Florea Dumitrascu   +5 more
doaj   +1 more source

Characterising Supramolecular Architectures in Crystals Featuring I⋯Br Halogen Bonding: Persistence of X⋯X’ Secondary-Bonding in Their Congeners

Crystals, 2021
The Cambridge Structural Database was surveyed for crystals featuring I⋯Br secondary-bonding in their supramolecular assemblies occurring independently of other obvious supramolecular synthons and devoid of other halogen bonding interactions.
Edward R. T. Tiekink
doaj   +1 more source

Coordination networks incorporating halogen-bond donor sites and azobenzene groups [PDF]

, 2016
Two Zn coordination networks, [Zn(1)(Py)2]2(2-propanol)n (3) and [Zn(1)2(Bipy)2](DMF)2n (4), incorporating halogen-bond (XB) donor sites and azobenzene groups have been synthesized and fully characterized.
Fernandez-Palacio F., Metrangolo P., Pilati T., Priimagi A., Resnati G., Saccone M., Terraneo G.   +6 more
core   +1 more source

Halogen, Chalcogen, Pnictogen, and Tetrel Bonding in Non-Covalent Organocatalysis: An Update.

Angewandte Chemie
The use of noncovalent interactions based on electrophilic halogen, chalcogen, pnictogen, or tetrel centers in organocatalysis has gained noticeable attention.
Dragana Radic Jovanovic, Meghana Poliyodath Mohanan, Stefan M Huber   +2 more
semanticscholar   +1 more source

Employing Halogen Bonding Interactions in Chemiresistive Gas Sensors [PDF]

, 2015
This paper reports the use of halogen bonding interactions for gas-phase detection of pyridine in SWCNT-based chemiresistive sensors with sub-ppm theoretical detection limits.
Mirica, Katherine, Ravnsbaek, Jens Bomholdt, Swager, Timothy M, Weis, Jonathan Garrett   +3 more
core   +2 more sources

Halogen Bonds Fabricate 2D Molecular Self-Assembled Nanostructures by Scanning Tunneling Microscopy

Crystals, 2020
Halogen bonds are currently new noncovalent interactions due to their moderate strength and high directionality, which are widely investigated in crystal engineering.
Yi Wang, Xinrui Miao, Wenli Deng
doaj   +1 more source

Application of Halogen Bonding to Organocatalysis: A Theoretical Perspective

Molecules, 2020
The strong, specific, and directional halogen bond (XB) is an ideal supramolecular synthon in crystal engineering, as well as rational catalyst and drug design.
Hui Yang, M. W. Wong
semanticscholar   +1 more source

Photoinduced Atom Transfer Radical Addition/Cyclization Reaction between Alkynes or Alkenes with Unsaturated α-Halogenated Carbonyls

Molecules, 2021
We have developed a photochemical ATRA/ATRC reaction that is mediated by halogen bonding interactions. This reaction is caused by the reaction of malonic acid ester derivatives containing bromine or iodine with unsaturated compounds such as alkenes and ...
Kazuki Matsuo, Tadashi Yoshitake, Eiji Yamaguchi, Akichika Itoh   +3 more
doaj   +1 more source