Abstract：
:In this work, we investigate the ground- and excited-state structures as well as the optical properties of a series of five formazanate dyes using state-of-the-art density-based and wavefunction-based methods. The present work is the first to evaluate the properties of formazanate-BF2 dyes with wavefunction-correlated schemes. Firstly, we show that CC2 provides more twisted ground-state geometries than DFT while both approaches lead to planar excited-state structures. Secondly, we demonstrate that the differences between the transition energies computed at TD-DFT, CIS(D), SOS-CIS(D), ADC(2), and CC2 levels are large and that the optical spectra also significantly depend on the selected geometries. Indeed, CC2 fluorescence energies computed on TD-DFT structures significantly differ from their full-CC2 counterparts. Thirdly, we discuss the importance of solvent effects evaluated with various continuum models. Fourthly, we provide comparisons with experiment.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Laurent AD,Otten E,Le Guennic B,Jacquemin Ddoi
10.1007/s00894-016-3126-6subject
Has Abstractpub_date
2016-11-01 00:00:00pages
263issue
11eissn
1610-2940issn
0948-5023pii
10.1007/s00894-016-3126-6journal_volume
22pub_type
杂志文章abstract：:A mechanical molecular rotation model for liquid crystal (LC) systems is employed to evaluate phase transition temperature of fluorinated phenylbicyclohexane isomeric LC compounds. Results show that when a fluorine atom is substituted along the molecular long axis, an LC molecule acquires high rotational speed and its...
journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2008-11-01 00:00:00
abstract：:Here, we report theoretical research into the interaction of the drug tamoxifen drug with tripeptides found in the tumor environment-specifically, asparagine-glycine-arginine (NGR) and arginine-glycine-aspartic acid (RGD). Reactivity parameters of these tripeptides were calculated and their intrinsic reactivities and ...
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更新日期：2008-05-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2015-06-01 00:00:00
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abstract：:Epidermal growth factor receptors (EGFR) are associated with a number of biological processes and are becoming increasingly recognized as important therapeutic targets against cancer. In this work, we provide models based on homology for the extracellular domains (ECD) of ErbB3 and ErbB4 in their active conformations,...
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journal_title：Journal of molecular modeling
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更新日期：2019-06-15 00:00:00
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pub_type： 杂志文章
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journal_title：Journal of molecular modeling
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更新日期：2008-05-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2019-01-28 00:00:00
