Theoretical study of arene ligand effect on the structure and properties of Cr(CO)3(arene) complexes (arene = benzene, biphenyl, triphenly, tetraphenyl)

2018 ◽  
Vol 59 (8) ◽  
Keyword(s):  
Theoretical Study ◽  
Structure And Properties ◽  
Arene Complexes ◽  
Ligand Effect ◽  
Arene Ligand

Theoretical study of the structure and properties of Ni/V porphyrins under microwave electric field: A DFT study

Fuel ◽  
2020 ◽  
Vol 278 ◽  
pp. 118305
Author(s):  
Yuting Li ◽  
Hui Shang ◽  
Qi Zhang ◽  
Mostafa Elabyouki ◽  
Wenhui Zhang
Keyword(s):  
Electric Field ◽  
Theoretical Study ◽  
Dft Study ◽  
Structure And Properties

Theoretical study of the ligand effect on NHC–cobalt-catalyzed hydrogenation of ketones

2019 ◽  
Vol 9 (19) ◽  
pp. 5315-5321 ◽  
Author(s):  
Juan Wang ◽  
Kangbing Wu ◽  
Xiaotian Qi
Keyword(s):  
Theoretical Study ◽  
Catalyst Regeneration ◽  
Ligand Effect ◽  
Ketone Hydrogenation

Theoretical study of ketone hydrogenation revealed that the catalyst regeneration step is more sensitive to the ligand effect.

A metal–metal bond passing through the arene ligand: a theoretical study on inverse sandwiches X[Sc–C8H8–Sc]nX (X = F, Cl, Br; n = 1, 2)

2015 ◽  
Vol 39 (3) ◽  
pp. 1558-1562 ◽  
Author(s):  
Nan-nan Liu ◽  
Yi-hong Ding
Keyword(s):  
Theoretical Study ◽  
Metal Bond ◽  
Metal Metal ◽  
Arene Ligand ◽  
Bond Chain

In X[Sc–C8H8–Sc]2X (X = F–Br), Sc–Sc bonds between two [Sc–C8H8–Sc] units and the Sc–Sc bond through C8H8 form the uninterrupted Sc–Sc–Sc–Sc bond-chain.

Structure and Properties of Double-Sandwich Complexes at the Graphene Surface: A Theoretical Study

2019 ◽  
Vol 123 (23) ◽  
pp. 14712-14724 ◽  
Author(s):  
Vijay Madhav Miriyala ◽  
Rabindranath Lo ◽  
Susanta Haldar ◽  
Amrit Sarmah ◽  
Pavel Hobza
Keyword(s):  
Theoretical Study ◽  
Structure And Properties ◽  
Sandwich Complexes ◽  
Graphene Surface

Theoretical Study of the Structure and Properties of Polyynes and Monocyano- and Dicyanopolyynes: Predictions for Long Chain Compounds

2002 ◽  
Vol 106 (15) ◽  
pp. 3828-3837 ◽  
Author(s):  
Anthony Scemama ◽  
Patrick Chaquin ◽  
Marie-Claire Gazeau ◽  
Yves Bénilan
Keyword(s):  
Theoretical Study ◽  
Structure And Properties ◽  
Chain Compounds ◽  
Long Chain

A theoretical study of the structure and properties of uric acid: A potent antioxidant

2004 ◽  
Vol 100 (5) ◽  
pp. 801-809 ◽  
Author(s):  
Reeshemah N. Allen ◽  
M. K. Shukla ◽  
Jerzy Leszczynski
Keyword(s):  
Uric Acid ◽  
Theoretical Study ◽  
Structure And Properties

Structure and properties of organic molecules. 2. Graph-theoretical study of alkenes and alcohols

1998 ◽  
Vol 39 (3) ◽  
pp. 401-406 ◽  
Author(s):  
Yu. A. Malysheva ◽  
Yu. G. Papulov ◽  
M. G. Vinogradova ◽  
I. G. Davydova
Keyword(s):  
Organic Molecules ◽  
Theoretical Study ◽  
Structure And Properties
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