Nature of fluorine interactions in ‘wheel and axle’ topology based hexa-coordinated Sn(iv)-porphyrins: an experimental and theoretical analysis

CrystEngComm ◽  
2020 ◽  
Vol 22 (30) ◽  
pp. 5049-5059
Author(s):  
Jyoti Rani ◽  
Ashim ◽  
J. Irshad Ahamed ◽  
Debashis Adhikari ◽  
Palani Natarajan ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Intermolecular Interactions ◽  
Theoretical Investigations ◽  
Fluorine Interactions

The experimental and theoretical investigations on Sn(iv)-tetrapyridylporphyrins demonstrate that ‘Gulliver effect’ has to be taken into consideration in explaining the genesis of F-based intermolecular interactions.

Experimental and theoretical analysis of lp⋯π intermolecular interactions in derivatives of 1,2,4-triazoles

CrystEngComm ◽  
2014 ◽  
Vol 16 (9) ◽  
pp. 1702-1713 ◽  
Author(s):  
Rahul Shukla ◽  
T. P. Mohan ◽  
B. Vishalakshi ◽  
Deepak Chopra
Keyword(s):  
Theoretical Analysis ◽  
Intermolecular Interactions ◽  
Electrostatic Potential ◽  
Π Interactions ◽  
Derivatives Of

The calculations performed on the evaluation of the electrostatic potential provide deeper insights into the nature of lp⋯π interactions.

A novel multi-nitrogen 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane-based energetic co-crystal with 1-methyl-3,4,5-trinitropyrazole as a donor: experimental and theoretical investigations of intermolecular interactions

2017 ◽  
Vol 41 (10) ◽  
pp. 4165-4172 ◽  
Author(s):  
Qing Ma ◽  
Tao Jiang ◽  
Yu Chi ◽  
Ya Chen ◽  
Jun Wang ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Theoretical Approaches ◽  
Theoretical Investigations ◽  
New Strategy

A new strategy for the design and preparation of CL-20-based multi-nitrogen energetic co-crystals was revealed by experimental and theoretical approaches.

Quantitative analysis of intermolecular interactions in cocrystals and a pair of polymorphous cocrystal hydrates from 1,4-dihydroquinoxaline-2,3-dione and 1H-benzo[d]imidazol-2(3H)-one with 2,5-dihydroxy-1,4-benzoquinones: a combined X-ray structural and theoretical analysis

CrystEngComm ◽  
2020 ◽  
Vol 22 (40) ◽  
pp. 6645-6660
Author(s):  
Martha V. Sosa-Rivadeneyra ◽  
Perumal Venkatesan ◽  
Fermin Flores-Manuel ◽  
Sylvain Bernès ◽  
Herbert Höpfl ◽  
...  
Keyword(s):  
Quantitative Analysis ◽  
Theoretical Analysis ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
X Ray

Study and quantification of intermolecular interactions in five cocrystals and cocrystals hydrates by PIXEL, DFT, Hirshfeld surface and QTAIM calculations.

Microdiffraction Patterns of Small Metallic Particles II; Theoretical Analysis

1982 ◽  
Vol 40 ◽  
pp. 668-669
Author(s):  
A. Gómez ◽  
P. Schabes-Retchkiman ◽  
M. José-Yacamán ◽  
T. Ocaña
Keyword(s):  
Experimental Data ◽  
Electron Diffraction ◽  
Theoretical Analysis ◽  
Size Range ◽  
Dynamical Theory ◽  
Metallic Particles ◽  
Splitting Effect

The splitting effect that is observed in microdiffraction pat-terns of small metallic particles in the size range 50-500 Å can be understood using the dynamical theory of electron diffraction for the case of a crystal containing a finite wedge. For the experimental data we refer to part I of this work in these proceedings.

Theoretical analysis of a monopole antenna with conducting flat disk above the earth

2001 ◽  
Vol 84 (7) ◽  
pp. 27-36
Author(s):  
Aki Yuasa ◽  
Daisuke Itatsu ◽  
Naoki Inagaki ◽  
Nobuyoshi Kikuma
Keyword(s):  
Theoretical Analysis ◽  
Monopole Antenna ◽  
The Earth ◽  
Flat Disk
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