Theoretical investigation of the nature and strength of simultaneous interactions of π–π stacking and halogen bond including NMR, SAPT, AIM and NBO analysis

2016 ◽  
Vol 27 (5) ◽  
pp. 1543-1551 ◽  
Author(s):  
Alireza Gholipour ◽  
Saeed Farhadi ◽  
Razeih Sadat Neyband
Keyword(s):  
Theoretical Investigation ◽  
Halogen Bond ◽  
Nbo Analysis ◽  
Π Stacking ◽  
Aim And Nbo

On the nature of copper-hydrogen bonding: AIM and NBO analysis of CuH n (1 ≤ n ≤ 6) complexes

2009 ◽  
Vol 110 (3) ◽  
pp. 524-531 ◽  
Author(s):  
Emilbus A. Uribe ◽  
Martha C. Daza ◽  
José L. Villaveces ◽  
Silvia A. Delgado
Keyword(s):  
Hydrogen Bonding ◽  
Nbo Analysis ◽  
Aim And Nbo

Cyclic networks of halogen-bonding interactions in molecular self-assemblies: a theoretical N—X...NversusC—X...N investigation

2017 ◽  
Vol 73 (2) ◽  
pp. 179-187
Author(s):  
Ruben D. Parra ◽  
Álvaro Castillo
Keyword(s):  
Electron Density ◽  
Self Assembly ◽  
Metal Ion ◽  
Halogen Atom ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Nbo Analysis ◽  
Binding Energies ◽  
Cyclic Network ◽  
Ability To Drive

The geometries and energetics of molecular self-assembly structures that contain a sequential network of cyclic halogen-bonding interactions are investigated theoretically. The strength of the halogen-bonding interactions is assessed by examining binding energies, electron charge transfer (NBO analysis) and electron density at halogen-bond critical points (AIM theory). Specifically, structural motifs having intramolecular N—X...N (X= Cl, Br, or I) interactions and the ability to drive molecular self-assemblyviathe same type of interactions are used to construct larger self-assemblies of up to three unit motifs. N—X...N halogen-bond cooperativity as a function of the self-assembly size, and the nature of the halogen atom is also examined. The cyclic network of the halogen-bonding interactions provides a suitable cavity rich in electron density (from the halogen atom lone pairs not involved in the halogen bonds) that can potentially bind an electron-deficient species such as a metal ion. This possibility is explored by examining the ability of the N—X...N network to bind Na+. Likewise, molecular self-assembly structures driven by the weaker C—X...N halogen-bonding interactions are investigated and the results compared with those of their N—X...N counterparts.

scholarly journals Experimental and Theoretical Investigation of Structures, Stoichiometric Diversity, and Bench Stability of Cocrystals with a Volatile Halogen Bond Donor

2018 ◽  
Vol 18 (4) ◽  
pp. 2387-2396 ◽  
Author(s):  
Katarina Lisac ◽  
Vinko Nemec ◽  
Filip Topić ◽  
Mihails Arhangelskis ◽  
Poppy Hindle ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Halogen Bond

Cooperative halogen bonding and polarized π-stacking in the formation of coloured charge-transfer co-crystals

2018 ◽  
Vol 42 (13) ◽  
pp. 10615-10622 ◽  
Author(s):  
Chideraa I. Nwachukwu ◽  
Zachary R. Kehoe ◽  
Nathan P. Bowling ◽  
Erin D. Speetzen ◽  
Eric Bosch
Keyword(s):  
Charge Transfer ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Π Stacking

Matched electron rich halogen bond acceptors and donor have been synthesized and the halogen bonded charge transfer cocrystals characterized.

Metalloids as halogen bond acceptors: A combined crystallographic data and theoretical investigation

2020 ◽  
Vol 745 ◽  
pp. 137270 ◽  
Author(s):  
Yumei Hong ◽  
Yunxiang Lu ◽  
Zhengdan Zhu ◽  
Zhijian Xu ◽  
Honglai Liu
Keyword(s):  
Theoretical Investigation ◽  
Halogen Bond ◽  
Crystallographic Data

Intramolecular hydrogen bonds in the sulfonamide derivatives of oxamide, dithiooxamide, and biuret. FT-IR and DFT study, AIM and NBO analysis

Tetrahedron ◽  
2010 ◽  
Vol 66 (44) ◽  
pp. 8551-8556 ◽  
Author(s):  
B.A. Shainyan ◽  
N.N. Chipanina ◽  
T.N. Aksamentova ◽  
L.P. Oznobikhina ◽  
G.N. Rosentsveig ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Nbo Analysis ◽  
Dft Study ◽  
Intramolecular Hydrogen Bonds ◽  
Ft Ir ◽  
Intramolecular Hydrogen ◽  
Derivatives Of ◽  
Aim And Nbo
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