Meta Effect of Absorption Energy in Donor–Acceptor Substituted Benzenoids: A Computational Study of Its Dependence on Acceptor Strength, Solvent Polarity, and Conjugation Length

2014 ◽  
Vol 79 (18) ◽  
pp. 8715-8722 ◽  
Author(s):  
Kiran Sankar Chatterjee ◽  
Avik Kumar Pati ◽  
Ashok K. Mishra
Keyword(s):  
Computational Study ◽  
Solvent Polarity ◽  
Conjugation Length ◽  
Absorption Energy ◽  
Donor Acceptor

scholarly journals Excited state dynamics of BODIPY-based acceptor–donor–acceptor systems: a combined experimental and computational study

2021 ◽  
Vol 23 (14) ◽  
pp. 8900-8907
Author(s):  
Zimu Wei ◽  
Sushil Sharma ◽  
Abbey M. Philip ◽  
Sanchita Sengupta ◽  
Ferdinand C. Grozema
Keyword(s):  
Excited State ◽  
Computational Study ◽  
Solvent Polarity ◽  
Excited State Dynamics ◽  
Sensing Applications ◽  
Boron Dipyrromethene ◽  
Donor Acceptor

Donor-bridge-acceptor systems based on boron dipyrromethene (BODIPY) are attractive candidates for bio-imagining and sensing applications because of their sensitivity to temperature, micro-viscosity and solvent polarity.

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 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

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.

Increased Charge Separation Rates with Increasing Donor–Acceptor Distance in Molecular Triads: The Effect of Solvent Polarity

2017 ◽  
Vol 121 (17) ◽  
pp. 9220-9229 ◽  
Author(s):  
Yusen Luo ◽  
Kevin Barthelmes ◽  
Maria Wächtler ◽  
Andreas Winter ◽  
Ulrich S. Schubert ◽  
...  
Keyword(s):  
Charge Separation ◽  
Solvent Polarity ◽  
Effect Of Solvent ◽  
Donor Acceptor

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.

scholarly journals Second-order polarizability of donor—acceptor substituted oligothiophenes: substituent variation and conjugation length dependence

1993 ◽  
Vol 173 (2) ◽  
pp. 305-314 ◽  
Author(s):  
Frank Würthner ◽  
Franz Effenberger ◽  
Rüdiger Wortmann ◽  
Peter Krämer
Keyword(s):  
Second Order ◽  
Conjugation Length ◽  
Length Dependence ◽  
Donor Acceptor
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