Results 31 to 40 of about 195,184 (292)

Possibility of C38 and Si19Ge19 nanocages in anode of metal ion batteries: Computational examination

Acta Chimica Slovenica, 2018
In this study, the potential of C38 and Si19Ge19 as anode electrodes of Li-ion, Na-ion and K-ion batteries via density functional theory was investigated.
Rong-Jun Bie, Muhammad Kamran Siddiqui, Razieh Razavi, Milad Taherkhani, Meysam Najafi   +4 more
doaj   +1 more source

Luminescent halogen clusters

Cell Reports Physical Science, 2022
Summary: Halogen···halogen (X···X) short contacts, especially halogen bonds (XBs), have been widely used in multifarious fields because of their bridging function among luminophores, as well as their well-known heavy atom effect.
Zihao Zhao, Huili Ma, Saixing Tang, Yuxuan Li, Siyu Tao, Tianjia Yang, Anqi Lv, Wang Zhang Yuan   +7 more
doaj   +1 more source

Halogen Bonds in Clathrate Cages: A Real Space Perspective [PDF]

, 2018
We thank the Spanish MINECO, grant CTQ2015-65790-P, and theFICYT ...
Costales Castro, María Aurora, Guevara Vela, José Manuel, Hernández Lamoneda, R., Martín Pendás, Ángel, Ochoa Resendiz, D.   +4 more
core   +2 more sources

A facile synthesis of functionalized 7,8-diaza[5]helicenes through an oxidative ring-closure of 1,1’-binaphthalene-2,2’-diamines (BINAMs)

Beilstein Journal of Organic Chemistry, 2015
A facile and moderately functional-group-tolerant synthetic method for the preparation of 7,8-diaza[5]helicenes has been developed. It comprises of an oxidative ring-closing process of 1,1’-binaphthalene-2,2’-diamine (BINAM) derivatives with a chlorine ...
Youhei Takeda, Masato Okazaki, Yoshiaki Maruoka, Satoshi Minakata   +3 more
doaj   +1 more source

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

Effects of Halide Ions on the Carbamidocyclophane Biosynthesis in Nostoc sp. CAVN2

Marine Drugs, 2016
In this study, the influence of halide ions on [7.7]paracyclophane biosynthesis in the cyanobacterium Nostoc sp. CAVN2 was investigated. In contrast to KI and KF, supplementation of the culture medium with KCl or KBr resulted not only in an increase of ...
Michael Preisitsch, Stefan E. Heiden, Monika Beerbaum, Timo H. J. Niedermeyer, Marie Schneefeld, Jennifer Herrmann, Jana Kumpfmüller, Andrea Thürmer, Inga Neidhardt, Christoph Wiesner, Rolf Daniel, Rolf Müller, Franz-Christoph Bange, Peter Schmieder, Thomas Schweder, Sabine Mundt   +15 more
doaj   +1 more source

Nature of the Hydrogen Bond Enhanced Halogen Bond

Molecules, 2021
The factors responsible for the enhancement of the halogen bond by an adjacent hydrogen bond have been quantitatively explored by means of state-of-the-art computational methods. It is found that the strength of a halogen bond is enhanced by ca.
Susana Portela, Israel Fernández
doaj   +1 more source

Crystal structure of bis(3-bromomesityl)(quinolin-1-ium-8-yl)boron(III) tribromide

Acta Crystallographica Section E: Crystallographic Communications, 2015
The title compound, C27H26.82BBr2.18N+·Br3−, is a cationic triarylborane isolated as its tribromide salt. The aryl substituents include a protonated 8-quinolyl group and two 3-bromomesityl groups.
Jungho Son, Sem Raj Tamang, James D. Hoefelmeyer   +2 more
doaj   +1 more source

Chalcogen Bonds, Halogen Bonds and Halogen···Halogen Contacts in Di- and Tri-iododiorganyltellurium(IV) Derivatives

Inorganics, 2023
In this manuscript, we have examined the CSD (Cambridge Structural Database) to investigate the relative ability of Te and I (in practice, the heaviest chalcogen and halogen atoms) in di- and tri-iododiorganyltellurium(IV) derivatives to establish σ-hole
Sergi Burguera, Rosa M. Gomila, Antonio Bauzá, Antonio Frontera   +3 more
doaj   +1 more source

A high-resolution infrared spectroscopic investigation of the halogen atom-HCN entrance channel complexes solvated in superfluid helium droplets [PDF]

, 2006
Rotationally resolved infrared spectra are reported for the X-HCN (X = Cl, Br, I) binary complexes solvated in helium nanodroplets. These results are directly compared with that obtained previously for the corresponding X-HF complexes [J. M.
Balakrishnan, Boltnev, Boltnev, Boys, Brink, Brown, Brown, Cacace, Chase, Jr, Chen, Choi, Curtiss, de Juan, Decker, Deskevich, Douberly, Douberly, Draeger, Fishchuk, Fishchuk, Fishchuk, Frosh, Frost, Goldschleger, Gordon, Gordon, Gordon, Gordon, Harding, Harren, Heaven, Hinds, Hunt, Hunt, Hutson, Jaccarino, Jeremy M. Merritt, Jochen Küpper, Klos, Klos, Knuth, Kreher, Kreher, Küpper, Lefebvre-Brion, Legon, Legon, LeRoy, Lester, Madeja, Maierle, McInnis, Merritt, Merritt, Merritt, Merritt, Merritt, Metz, Meuwly, Meuwly, Misochko, Nauta, Nauta, Nauta, Nauta, Nauta, Nicklass, Peterson, Pfeiffer, Rode, Roger E. Miller, Rudić, Sims, Skouteris, Stienkemeier, Tao, Towsend, Troya, Vissers, von Haeften, Weck, Werner, Zdanska, Zeimen, Zeimen, Zhang   +85 more
core   +3 more sources