Theoretical study of the electronic ground states and low-lying singlet excited states of thiophene-based spirofluorenes

AbstractLarge scale MRCI calculations have been performed to study the electronic ground state and low-lying excited states of the NCS molecule and its isomers. The isomer CNS is found to be stable and linear. It lies 1.29 eV higher in energy than NCS, while CSN has a much higher energy and is unstable. The dissociation energy of the NCS isomer has been calculated to be 4.25 eV. The isomerization paths between the 2Π ground states of both isomers have been mapped by CASSCF and MRCI calculations. The barriers for the NCS → CNS isomerization in 2A′ and 2A″ symmetry have cyclic forms and the barrier heights have been calculated to be 2.71 eV and 2.44 eV, respectively (MRCI). For both isomers, the collinear dissociation paths to the (diatomic + atom) fragments have been investigated by CASSCF calculations. Spectroscopic data are given for the X2Π ground state and for the A2Σ+ state of CNS. The results are compared with the valence isoelectronic system NCO.

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Theoretical study of the ethenyl radical in the electronic ground and excited states

The Journal of Physical Chemistry ◽

10.1021/j100259a014 ◽

1985 ◽

Vol 89 (13) ◽

pp. 2768-2771 ◽

Cited By ~ 42

Author(s):

Michael N. Paddon-Row ◽

John A. Pople

Keyword(s):

Excited States ◽

Theoretical Study ◽

Electronic Ground

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Excited-state deactivation mechanisms of protonated and neutral phenylalanine: a theoretical study

RSC Advances ◽

10.1039/c5ra00630a ◽

2015 ◽

Vol 5 (37) ◽

pp. 29032-29039

Author(s):

Reza Omidyan ◽

Mitra Ataelahi ◽

Gholamhassan Azimi

Keyword(s):

Excited State ◽

Proton Transfer ◽

Excited States ◽

Theoretical Study ◽

Minimum Energy ◽

Bond Stretching ◽

Minimum Energy Paths ◽

Electronic Ground

Minimum energy paths (MEPs) of protonated phenylalanine (PheH+) at the electronic ground and S1 (1ππ*) excited states along the Cα–Cβ bond stretching coordinate, following proton transfer to the aromatic chromophore.

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Theoretical Study on Decarbonylation Reaction of Acrolein and Its Derivatives in Their Electronic Ground States

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb19960911 ◽

1996 ◽

Vol 12 (09) ◽

pp. 830-835

Author(s):

Shao Guo-Quan ◽

◽

Fang Wei-Hai ◽

Chen Guang-Ju ◽

Liu Ruo-Zhuang

Keyword(s):

Theoretical Study ◽

Ground States ◽

Electronic Ground

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Photophysics and photochemistry of cis- and trans-hydroquinone, catechol and their ammonia clusters: a theoretical study

Photochemical & Photobiological Sciences ◽

10.1039/c4pp00356j ◽

2015 ◽

Vol 14 (2) ◽

pp. 457-464 ◽

Cited By ~ 3

Author(s):

Mitra Ataelahi ◽

Reza Omidyan ◽

Gholamhassan Azimi

Keyword(s):

Excited States ◽

Theoretical Study ◽

Reaction Coordinate ◽

Cis And Trans ◽

Ammonia Clusters ◽

Electronic Ground

CC2 PE profiles of the bare and ammoniated hydroquinone (HQ–An, n = 0–4) at the electronic ground (S0) and S1 (1ππ*) excited states along with the O–H reaction coordinate.

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