Conformational behavior and stacking interactions of contorted polycyclic aromatics

2017 ◽  
Vol 19 (28) ◽  
pp. 18186-18193 ◽  
Author(s):  
Yanfei Guan ◽  
Matthew L. Jones ◽  
Alyssa E. Miller ◽  
Steven E. Wheeler
Keyword(s):  
Conformational Behavior ◽  
Computational Studies ◽  
Stacking Interactions ◽  
Polycyclic Aromatics

Computational studies of non-covalent dimers of saddle-shaped molecules unveil widely varying conformations and stacking configurations.

Secondary stereocontrolling interactions in chiral Brønsted acid catalysis: study of a Petasis–Ferrier-type rearrangement catalyzed by chiral phosphoric acids

2014 ◽  
Vol 5 (9) ◽  
pp. 3515-3523 ◽  
Author(s):  
Kyohei Kanomata ◽  
Yasunori Toda ◽  
Yukihiro Shibata ◽  
Masahiro Yamanaka ◽  
Seiji Tsuzuki ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Phosphoric Acid ◽  
Acid Catalysis ◽  
Computational Studies ◽  
Stacking Interactions ◽  
Π Stacking ◽  
Chiral Phosphoric Acid ◽  
Acid Catalyzed ◽  
Chiral Bronsted Acid ◽  
Phosphoric Acids

Guided by computational studies, the involvement of non-classical C–H⋯O hydrogen bonds and π–π stacking interactions were found to be crucial for high stereocontrol in a chiral phosphoric acid-catalyzed reaction.

Synergy between experimental and computational studies of aromatic stacking interactions

2017 ◽  
Vol 15 (7) ◽  
pp. 1554-1564 ◽  
Author(s):  
Jung wun Hwang ◽  
Ping Li ◽  
Ken D. Shimizu
Keyword(s):  
Computational Studies ◽  
Stacking Interactions ◽  
Aromatic Stacking

This review highlights the synergetic exchange of ideas and results between experimental and theoretical chemistsen routeto the better understanding of aromatic stacking interactions.

scholarly journals Enhancement of the physicochemical properties of [Pt(dien)(nucleobase)]2+ for HIVNCp7 targeting

2017 ◽  
Vol 8 (2) ◽  
pp. 1269-1281 ◽  
Author(s):  
S. D. Tsotsoros ◽  
P. B. Lutz ◽  
A. G. Daniel ◽  
E. J. Peterson ◽  
R. E. F. de Paiva ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Lewis Acid ◽  
Computational Studies ◽  
Stacking Interactions ◽  
Rna Interaction

Building from tryptophan to the tryptophan-containing HIV Nucleocapsid 7 (HIVNCp7) protein we combine biophysical and computational studies to enhance stacking interactions of purines through platination. The incorporation into a weak Lewis acid electrophile, [Pt(dien)(Nucleobase)]2+ may lead to disruption of the HIVNCp7-RNA interaction.

Synthesis and X-ray Studies of Novel Azaphenanthrenes

2018 ◽  
Vol 42 (2) ◽  
pp. 90-95 ◽  
Author(s):  
Adel S. Girgis ◽  
Marian N. Aziz ◽  
ElSayed M. Shalaby ◽  
Fahmy M. Asaad ◽  
I.S. Ahmed Farag
Keyword(s):  
Density Functional ◽  
Computational Studies ◽  
Stacking Interactions ◽  
Mean Square ◽  
Dft Methods ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography ◽  
Mean Square Errors ◽  
Ring Interaction

Two azaphenanthrenes were synthesised by a facile synthetic pathway and characterised by X-ray crystallography. Molecular packing of 4-(2,4-dichlorophenyl)-2-methoxy-5,6-dihydrobenzo[ h]quinoline-3-carbonitrile exhibits C–H…N and C–H…Cl hydrogen bonds in addition to intermolecular C–H…π, Cl…π and π…π (π-ring) stacking interactions. However, molecules of the 2-ethoxy derivative are linked into chains by one hydrogen bond of the C–H…N type and the crystal structure reveals an intermolecular C–H…π (π-ring) interaction. Computational studies by AM1, PM3, and density functional theory (DFT) techniques provide good approximations to the experimental X-ray data. The root mean square errors between the experimental and calculated bond lengths using AM1, PM3 and DFT methods for the 2-methoxy and 2-ethoxy derivatives are 0.0187, 0.0193, 0.0120 and 0.0197, 0.0195 and 0.0116 respectively.

scholarly journals Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazole

2019 ◽  
Vol 75 (9) ◽  
pp. 1331-1335
Author(s):  
Yurii Slyvka ◽  
Evgeny Goreshnik ◽  
Nazariy Pokhodylo ◽  
Marian Mys`kiv
Keyword(s):  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Computational Studies ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound C ◽  
Dimensional Network

The title compound, C11H9F3N4S, was synthesized from 2-(trifluoromethyl)aniline by a multi-step reaction. It crystallizes in the non-centrosymmetric space group Pna21, with one molecule in the asymmetric unit, and is constructed from a pair of aromatic rings [2-(trifluoromethyl)phenyl and tetrazole], which are twisted by 76.8 (1)° relative to each other because of significant steric hindrance of the trifluoromethyl group at the ortho position of the benzene ring. In the crystal, very weak C—H...N and C—H...F hydrogen bonds and aromatic π–π stacking interactions link the molecules into a three-dimensional network. To further analyse the intermolecular interactions, a Hirshfeld surface analysis, as well as interaction energy calculations, were performed.

Computational Studies of Human Motion: Part 1, Tracking and Motion Synthesis

2005 ◽  
Author(s):  
David A. Forsyth ◽  
Okan Arikan ◽  
Leslie Ikemoto ◽  
James O'Brien ◽  
Deva Ramanan
Keyword(s):  
Human Motion ◽  
Computational Studies ◽  
Motion Synthesis

Computational studies of hard-body and 3-D effects in plume flows

1989 ◽  
Author(s):  
ETHIRAJ VENKATAPATHY ◽  
WILLIAM FEIEREISEN ◽  
SHIGERU OBAYASHI
Keyword(s):  
Computational Studies ◽  
Plume Flows
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