Using Time-Dependent Density Functional Theory to Probe the Nature of Donor-Acceptor Stenhouse Adduct Photochromes

ChemPhysChem ◽  
2016 ◽  
Vol 17 (12) ◽  
pp. 1712-1712
Author(s):  
Adèle D. Laurent ◽  
Miroslav Medveď ◽  
Denis Jacquemin
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Donor Acceptor ◽  
Dependent Density

Using Time-Dependent Density Functional Theory to Probe the Nature of Donor-Acceptor Stenhouse Adduct Photochromes

ChemPhysChem ◽  
2016 ◽  
Vol 17 (12) ◽  
pp. 1846-1851 ◽  
Author(s):  
Adèle D. Laurent ◽  
Miroslav Medveď ◽  
Denis Jacquemin
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Donor Acceptor ◽  
Dependent Density

scholarly journals Cover Picture: Using Time-Dependent Density Functional Theory to Probe the Nature of Donor-Acceptor Stenhouse Adduct Photochromes (ChemPhysChem 12/2016)

ChemPhysChem ◽  
2016 ◽  
Vol 17 (12) ◽  
pp. 1710-1710 ◽  
Author(s):  
Adèle D. Laurent ◽  
Miroslav Medveď ◽  
Denis Jacquemin
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Donor Acceptor ◽  
Dependent Density

Can time-dependent density functional theory predict intersystem crossing in organic chromophores? A case study on benzo(bis)-X-diazole based donor–acceptor–donor type molecules

2017 ◽  
Vol 19 (24) ◽  
pp. 15671-15675 ◽  
Author(s):  
Teck Lip Dexter Tam ◽  
Ting Ting Lin ◽  
Ming Hui Chua
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Diagnostic Tools ◽  
Intersystem Crossing ◽  
Functional Theory ◽  
Organic Chromophores ◽  
Donor Type ◽  
Donor Acceptor ◽  
Dependent Density

Here we utilized new diagnostic tools in time-dependent density functional theory to explain the trend of intersystem crossing in benzo(bis)-X-diazole based donor–acceptor–donor type molecules.

scholarly journals Quantum-chemical Ab Initio Calculations on the Donor–Acceptor Complex Pyridine–Borabenzene (C5H5N–BC5H5)

2014 ◽  
Vol 67 (2) ◽  
pp. 266 ◽  
Author(s):  
Mohammed Mbarki ◽  
Marc Oettinghaus ◽  
Gerhard Raabe
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Density Functional ◽  
Time Dependent ◽  
Basis Set ◽  
Functional Theory ◽  
Acceptor Complex ◽  
Donor Acceptor ◽  
Dependent Density

The adduct of borabenzene (C5H5B) and pyridine (C5H5N) was studied by means of quantum-chemical ab initio and time-dependent density functional theory calculations at different levels of theory. In the fully optimized structure (MP2/6-311++G**) of the free donor–acceptor complex (C2), the C–B–C angle amounts to 120.6°. The planes of the two aromatic rings enclose a torsion angle of ~40° with a barrier to rotation about the B–N bond of less than 3 kcal mol–1 (1 kcal mol–1 = 4.186 kJ mol–1). The highest computational level applied in this study (complete basis set limit, coupled cluster with single and double excitations (CCSD)) results in an energy associated with the reaction of borabenzene with pyridine of –52.2 kcal mol–1. Natural bond orbital analyses were performed to study the bond between the borabenzene and the pyridine unit of the adduct. The UV-vis spectrum of the adduct was calculated employing time-dependent density functional theory methods and the symmetry-adapted cluster-configuration interaction method. Our calculated electronic excitation spectrum of the pyridine adduct as well as its spectrum of the normal modes qualitatively reproduce the characteristic features of the IR and the UV-vis spectra described by experimentalists and thus allows assignment of the observed absorption bands, which in part agree with those by other authors.

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