Computational Study on the Selectivity of Donor/Acceptor-Substituted Rhodium Carbenoids

2009 ◽  
Vol 74 (17) ◽  
pp. 6555-6563 ◽  
Author(s):  
Jørn Hansen ◽  
Jochen Autschbach ◽  
Huw M. L. Davies
Keyword(s):  
Computational Study ◽  
Rhodium Carbenoids ◽  
Donor Acceptor

Probing the nature of donor–acceptor effects in conjugated materials: a joint experimental and computational study of model conjugated oligomers

2021 ◽  
Author(s):  
Trent E. Anderson ◽  
Evan W. Culver ◽  
Irene Badía-Domínguez ◽  
Wyatt D. Wilcox ◽  
Claire E. Buysse ◽  
...  
Keyword(s):  
Computational Study ◽  
Conjugated Oligomers ◽  
Conjugated Materials ◽  
Donor Acceptor

Model dimers consisting of a traditional strong donor, a traditional strong acceptor, and ambipolar thieno[3,4-b]pyrazine were studied to provide a deeper understanding of donor–acceptor interactions and their application to conjugated materials.

Computational study on GaCl3-mediated reactions of donor–acceptor cyclopropanes with aromatic aldehydes: mechanism and role of GaCl3 and aldehydes

2018 ◽  
Vol 5 (10) ◽  
pp. 1702-1712 ◽  
Author(s):  
Peng-Cheng Tu ◽  
Lin Zhou ◽  
Alexander M. Kirillov ◽  
Ran Fang ◽  
Lizi Yang
Keyword(s):  
Computational Study ◽  
Aromatic Aldehydes ◽  
Donor Acceptor

The mechanism and role of GaCl3 and aldehydes for the GaCl3-mediated reaction of donor–acceptor (D–A) cyclopropanes are clarified through our calculations.

Design of nickel donor–acceptor dithiolenes for 2nd order nonlinear optics: an experimental and computational study

2019 ◽  
Vol 43 (32) ◽  
pp. 12570-12579 ◽  
Author(s):  
Salahuddin S. Attar ◽  
Luciano Marchiò ◽  
Luca Pilia ◽  
Maria F. Casula ◽  
Davide Espa ◽  
...  
Keyword(s):  
Nonlinear Optics ◽  
Energy Absorption ◽  
Computational Study ◽  
Low Energy ◽  
Nlo Properties ◽  
Donor Acceptor ◽  
The Relationship ◽  
Donor Capability

This study, concerning the influence on the NLO properties of a remote functionality in the donor of D–Ni–A dithiolenes 1–4, allows to point out the relationship between NLO properties and the donor capability in modulating the low-energy absorption.

Homolytic bond-dissociation enthalpies of tin bonds and tin–ligand bond strengths — A computational study

2009 ◽  
Vol 87 (7) ◽  
pp. 974-983 ◽  
Author(s):  
Sarah R. Whittleton ◽  
Russell J. Boyd ◽  
T. Bruce Grindley
Keyword(s):  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Bond Dissociation ◽  
Donor Acceptor ◽  
Bond Strengths ◽  
Moller Plesset ◽  
Effective Core Potentials ◽  
Ligand Bond

Density functional theory and second-order Møller–Plesset perturbation theory with effective core potentials have been used to calculate homolytic bond-dissociation enthalpies, D(Sn–X), of organotin compounds, and their performance has been assessed by comparison with available experimental bond enthalpies. The SDB-aug-cc-pVTZ basis set with its effective core potential was used to calculate the D(Sn–X) of a series of trimethyltin(IV) species, Me3Sn–X, where X = H, CH3, CH2CH3, NH2, OH, Cl, and F. This is the most comprehensive report to date of homolytic Sn–X bond-dissociation enthalpies (BDEs). Effective core potentials are then used to calculate thermodynamic parameters including donor–acceptor bond enthalpies, [Formula: see text], for a series of tin-ligand complexes, L2SnX4 (X = Br or Cl, L = py, dmf, or dmtf), which are compared with previous experimental and nonrelativistic computational results. Based on computational efficiency and accuracy, it is concluded that effective core potentials are appropriate computational methods to examine bonding in organotin systems.

Front Cover: Flicking the Switch on Donor-Acceptor Interactions in Hexaazatrinaphthalene Dyes: A Spectroscopic and Computational Study (ChemPhotoChem 10/2017)

ChemPhotoChem ◽  
2017 ◽  
Vol 1 (10) ◽  
pp. 424-424
Author(s):  
Jonathan E. Barnsley ◽  
Bethany A. Lomax ◽  
James R. W. McLay ◽  
Christopher B. Larsen ◽  
Nigel T. Lucas ◽  
...  
Keyword(s):  
Computational Study ◽  
Front Cover ◽  
Donor Acceptor

scholarly journals Electron rectification through donor-acceptor-heterocyclics connected to cumulenic bridge: a computational study

2007 ◽  
Vol 5 (3) ◽  
pp. 793-812 ◽  
Author(s):  
J. Laxmikanth Rao
Keyword(s):  
Molecular Electronics ◽  
Molecular Orbital ◽  
Density Functional ◽  
Computational Study ◽  
Potential Drop ◽  
Molecular Wires ◽  
Frontier Molecular Orbital ◽  
Double Bonds ◽  
Acceptor Side ◽  
Donor Acceptor

AbstractDensity Functional Theory (DFT) calculations and Frontier Molecular Orbital (FMO) analysis have been carried out at B3LYP/6-31G(d,p) level of theory on some Donor-Bridge-Acceptor (D-B-A) molecules for their electrical rectification behavior. The donor-acceptor-heterocyclics (D/A-heterocyclics) (namely thiophene, furan and pyrrole rings) are attached as donor and acceptors to the two ends of cumulenic bridge. FMO analysis indicates that the molecules having even number of double bonds in the bridge, possess a complete localization of the MOs i.e., the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are localized on the donor and the acceptor side of the molecules respectively, and LUMO+1 is localized on the donor side, where as in case of odd number of double bonds in the bridge, both the HOMO and LUMOs are delocalized all over the molecule. The Potential Drop (PD) in the former case decreases as the number of double bonds increases in the bridge and due to the presence of the mutually orthogonal and noninteracting π-clouds, they can act as molecular rectifiers. For the molecules with the odd number of double bonds due to the low-lying LUMO delocalized all over the molecule, may find application as molecular wires in molecular electronics circuits.

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