scholarly journals Probing the Effect of Halogen Substituents (Br, Cl, and F) on the Non-covalent Interactions in 1-(Adamantan-1-yl)-3-arylthiourea Derivatives: A Theoretical Study

ACS Omega ◽  
2021 ◽  
Vol 6 (7) ◽  
pp. 4816-4830
Author(s):  
Lamya H. Al-Wahaibi ◽  
Divya Sri Grandhi ◽  
Samar S. Tawfik ◽  
Nora H. Al-Shaalan ◽  
Mohammed A. Elmorsy ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Halide ion-driven self-assembly of Zn(ii) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study

2016 ◽  
Vol 40 (12) ◽  
pp. 10116-10126 ◽  
Author(s):  
Ghodrat Mahmoudi ◽  
Farhad Akbari Afkhami ◽  
Himanshu Sekhar Jena ◽  
Parisa Nematollahi ◽  
Mehdi D. Esrafili ◽  
...  
Keyword(s):  
Self Assembly ◽  
Building Block ◽  
Theoretical Study ◽  
Counter Ion ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Self-assembly of Zn(ii) compounds is influenced by a counter ion and non-covalent interactions.

scholarly journals Non-covalent interactions of uranyl complexes: a theoretical study

2018 ◽  
Vol 20 (22) ◽  
pp. 15380-15388 ◽  
Author(s):  
James A. Platts ◽  
Robert J. Baker
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Halogen Bonding ◽  
Uranyl Complexes ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Ab initio and DFT data quantify the ability of model uranyl complexes to engage in hydrogen- and halogen-bonding, quantifying the weakness of U–Oyl as an acceptor but the strength of equatorial OH2 as a donor.

scholarly journals A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC)

RSC Advances ◽  
2018 ◽  
Vol 8 (67) ◽  
pp. 38445-38454 ◽  
Author(s):  
Andrea Gionda ◽  
Giovanni Macetti ◽  
Laura Loconte ◽  
Silvia Rizzato ◽  
Ahmed M. Orlando ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Crystal Packing ◽  
Variable Temperature ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Complex Organic Molecule ◽  
Non Covalent Interactions ◽  
Complex Organic ◽  
Covalent Interactions

A small conformational change in the asymmetric unit has a significant effect on how non-covalent interactions determine (i) the crystal packing and (ii) the effect of T on the relative balance of electrostatics and dispersion–repulsions.

Experimental and theoretical study on the molecular structure, covalent and non-covalent interactions of 2,4-dinitrodiphenylamine: X-ray diffraction and QTAIM approach

2017 ◽  
Vol 1141 ◽  
pp. 53-63 ◽  
Author(s):  
Javier Hernández-Paredes ◽  
Roberto C. Carrillo-Torres ◽  
Ofelia Hernández-Negrete ◽  
Rogerio R. Sotelo-Mundo ◽  
Daniel Glossman-Mitnik ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Theoretical Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals Highly selective Diels–Alder and Heck arylation reactions in a divergent synthesis of isoindolo- and pyrrolo-fused polycyclic indoles from 2-formylpyrrole

2020 ◽  
Vol 16 ◽  
pp. 1320-1334
Author(s):  
Carlos H Escalante ◽  
Eder I Martínez-Mora ◽  
Carlos Espinoza-Hicks ◽  
Alejandro A Camacho-Dávila ◽  
Fernando R Ramos-Morales ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Transition States ◽  
Diels Alder ◽  
Regioselective Synthesis ◽  
Heck Arylation ◽  
Oxidative Aromatization ◽  
Non Covalent Interactions ◽  
Covalent Interactions

A highly regio-, chemo- and stereoselective divergent synthesis of isoindolo- and pyrrolo-fused polycyclic indoles is herein described, starting from 2-formylpyrrole and employing Diels–Alder and Heck arylation reactions. 3-(N-Benzyl-2-pyrrolyl)acrylates and 4-(pyrrol-2-yl)butenones underwent a highly endo-Diels–Alder cycloaddition with maleimides to furnish octahydropyrrolo[3,4-e]indoles, which served as precursors in the regioselective synthesis of aza-polycyclic skeletons via an intramolecular Heck arylation reaction. Through the latter reaction, the 3-(N-benzyl-2-pyrrolyl)acrylates give rise to 3-(pyrrolo[2,1-a]isoindol-3-yl)acrylates. A further oxidative aromatization of the polycyclic intermediates provides the corresponding polycyclic pyrrolo-isoindoles and isoindolo-pyrrolo-indoles. A theoretical study on the stereoselective Diels–Alder reactions, carried out by calculating the endo/exo transition states, revealed the assistance of non-covalent interactions in governing the endo stereocontrol.

Unprecedented E-stereoselectivity on the sigmatropic Hurd–Claisen rearrangement of Morita–Baylis–Hillman adducts: a joint experimental–theoretical study

2019 ◽  
Vol 17 (18) ◽  
pp. 4498-4511 ◽  
Author(s):  
Vinicius Sobral Silva ◽  
Terezinha Alves Tolentino ◽  
Tiago Costa Alves Fontoura Rodrigues ◽  
Fernanda Ferrari Martins Santos ◽  
Daniel Francisco Scalabrini Machado ◽  
...  
Keyword(s):  
Claisen Rearrangement ◽  
Theoretical Study ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Non-covalent interactions as the origin of the stereoselectivity.

Improving phase-transfer catalysis by enhancing non-covalent interactions

2020 ◽  
Vol 22 (37) ◽  
pp. 21015-21021
Author(s):  
Iñigo Iribarren ◽  
Cristina Trujillo
Keyword(s):  
Hydrogen Bond ◽  
Phase Transfer Catalysis ◽  
Theoretical Study ◽  
Phase Transfer ◽  
Intermolecular Hydrogen Bond ◽  
Ion Pairing ◽  
Non Covalent Interactions ◽  
Covalent Interactions

A theoretical study of the interactions established between an alkaloid quinine-derived PTC and different anions of interest was performed. Ion pairing competes with an intermolecular hydrogen bond between the PT counteranion and potential HB donors.

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