Results 21 to 30 of about 226,730 (296)

Strength of π-Stacking, from Neutral to Cation: Precision Measurement of Binding Energies in an Isolated π-Stacked Dimer [PDF]

, 2018
π-Stacking interactions are ubiquitious across chemistry and biochemistry, impacting areas from organic materials and photovoltaics to biochemistry and DNA.
Cai, Jin-Zhe, Ivanov, Maxim V., Kokkin, Damian, Loman, John, Rathore, Rajendra, Reid, Scott A.   +5 more
core   +4 more sources

Structures of S-(pyridin-2-yl) 4-nitrobenzothioate, S-(pyridin-2-yl) 4-methylbenzothioate and S-(pyridin-2-yl) 4-methoxybenzothioate: building blocks for low-symmetry multifunctional tetrapyrroles

Acta Crystallographica Section E: Crystallographic Communications, 2023
The crystal structures of three S-(pyridin-2-yl) benzothioesters with varying para-phenyl substituents are presented, namely, S-(pyridin-2-yl) 4-nitrobenzothioate (1, C12H8N2O3S), S-(pyridin-2-yl) 4-methylbenzothioate (2, C13H11NO2S) and S-(pyridin-2-yl)
Harry C. Sample, Brendan Twamley, Mathias O. Senge   +2 more
doaj   +1 more source

(2RS)-3-(4-Hydroxyphenyl)-2-(1-oxo-1H-2,3-dihydroisoindol-2-yl)propanoic acid monohydrate [PDF]

, 2007
The title compound, C₁₇H₁₅NO₄·H₂O, derived from DL-tyrosine crystallizes as an unusual hydrogen-bonded acid-monohydrate dimer. The asymmetric unit contains two organic molecules and two water molecules.
Brady, Fiona, Gallagher, John F.
core   +1 more source

Crystal structure of (μ-N-allylthiourea-κ2S:S)bis[μ-bis(diphenylphosphanyl)methane-κ2P:P′]bis[bromidocopper(I)] acetonitrile disolvate

Acta Crystallographica Section E: Crystallographic Communications, 2015
The reaction of cuprous bromide with a mixture of 1,1-bis(diphenylphosphanyl)methane (dppm: C25H22P2) and N-allylthiourea (ATU: C4H8N2S) in acetonitrile yielded the title solvated dinuclear complex, [Cu2Br2(C4H8N2S)(C25H22P2)2]·2C2H3N or [Cu2Br2(ATU ...
Mareeya Hemman, Chaveng Pakawatchai, Jaursup Boonmak, Sujittra Youngme, Saowanit Saithong   +4 more
doaj   +1 more source

2-[(2,4,6-Trimethylbenzene)sulfonyl]phthalazin-1(2H)-one: crystal structure, Hirshfeld surface analysis and computational study

Acta Crystallographica Section E: Crystallographic Communications, 2020
The X-ray crystal structure of the title phthalazin-1-one derivative, C17H16N2O3S {systematic name: 2-[(2,4,6-trimethylbenzene)sulfonyl]-1,2-dihydrophthalazin-1-one}, features a tetrahedral sulfoxide-S atom, connected to phthalazin-1-one and mesityl ...
David Chukwuma Izuogu, Jonnie Niyi Asegbeloyin, Mukesh M. Jotani, Edward R. T. Tiekink   +3 more
doaj   +1 more source

Exploiting the CH-π interactions in supramolecular hydrogels of aromatic carbohydrate amphiphiles [PDF]

, 2011
A novel class of supramolecular hydrogels derived from amino sugars is reported, where the self-assembly of aromatic carbohydrate amphiphiles is driven by CH-π interactions, rather than π–π stacking and H-bonding associated with gelators based on ...
Banwell, Becke, Carrillo, Chen, Chen, Eichkorn, Gao, Goyal, Grimme, Gronwald, Ikeda, Jadhav, John, Jung, Kiyonaka, Kolb, Laughrey, Laurent, Lee, Liang, Ma, Morales, Nishio, Ozbas, Plante, Plevin, Pochan, Ramirez-Gualito, Schneider, Screen, Smith, Spain, Stanca-Kaposta, Takahashi, Tatko, Tuttle, Ulijn, van Esch, Vemula, Wang, Weber, Weigend, Xu, Yan, Yan, Yang, Yang, Zhou   +47 more
core   +1 more source

Stacking Entropy of Hard Sphere Crystals

, 1998
Classical hard spheres crystallize at equilibrium at high enough density. Crystals made up of stackings of 2-dimensional hexagonal close-packed layers (e.g.
A. D. Bruce, B. A. Berg, B. A. Berg, B. J. Alder, B. J. Alder, B. J. Alder, D. A. Young, D. Frenkel, D. Frenkel, David A. Huse, J. S. Dugdale, L. V. Woodcock, L. V. Woodcock, P. G. Bolhuis, P. N. Pusey, P. N. Pusey, R. J. Speedy, S.-E. Phan, Siun-Chuon Mau   +18 more
core   +1 more source

The Effects of Stacking on the Configurations and Elasticity of Single Stranded Nucleic Acids [PDF]

, 2004
Stacking interactions in single stranded nucleic acids give rise to configurations of an annealed rod-coil multiblock copolymer. Theoretical analysis identifies the resulting signatures for long homopolynucleotides: A non monotonous dependence of size on
A. Buhot, A. Halperin, C. R. Cantor, F. J. Bollum, M. Doi, P. G. de Gennes, T. Godefroy-Colburn, T. M. Birshtein, V. A. Bloomfield   +8 more
core   +1 more source

Pulling hairpinned polynucleotide chains: Does base-pair stacking interaction matter?

, 2001
Force-induced structural transitions both in relatively random and in designed single-stranded DNA (ssDNA) chains are studied theoretically. At high salt conditions, ssDNA forms compacted hairpin patterns stabilized by base-pairing and base-pair stacking
Haijun Zhou, Moroz J. D., Yang Zhang
core   +1 more source

Close-Packing of Clusters: Application to Al_100 [PDF]

, 2003
The lowest energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom interaction, are used.
A. Rytkönen, A. Yoshida, C.F. Weizsäcker, C.L. Cleveland, D. Reinhard, F. Baletto, F. Baletto, G. Wulff, H. Häkkinen, H. Häkkinen, H. Häkkinen, J. Akola, J. Akola, J. Akola, J.P. Perdew, J.P. Perdew, J.P.K. Doye, J.P.K. Doye, J.P.K. Doye, J.P.K. Doye, J.P.K. Doye, J.P.K. Doye, J.P.K. Doye, K. Manninen, K. Manninen, L.T. Wille, M. Brack, M. Manninen, M. Manninen, M.R. Hoare, M.W. Finnis, N. Troullier, P. Delaly, R. Leary, R.P. Gupta, S. Ino, S. Valkealahti, S. Valkealahti, S.M. Reimann, T.P. Martin, T.P. Martin, V. Kumar, X. Li, Y. Wang   +43 more
core   +2 more sources