Photophysics of trioxatriangulenium ion. Electrophilic reactivity in the ground state and excited singlet state

2002 ◽  
Vol 1 (10) ◽  
pp. 763-773 ◽  
Author(s):  
Jóhannes Reynisson ◽  
Robert Wilbrandt ◽  
Vibeke Brinck ◽  
Bo W. Laursen ◽  
Kasper Nørgaard ◽  
...  
Keyword(s):  
Ground State ◽  
Singlet State ◽  
Excited Singlet State ◽  
Excited Singlet ◽  
Electrophilic Reactivity

A NEW BAND SYSTEM OF THE P2 MOLECULE ANALOGOUS TO THE LYMAN–BIRGE–HOPFIELD BANDS OF N2

1958 ◽  
Vol 36 (5) ◽  
pp. 565-570 ◽  
Author(s):  
A. E. Douglas ◽  
K. Suryanarayana Rao
Keyword(s):  
Excited States ◽  
Ground State ◽  
Singlet State ◽  
Band System ◽  
Excited Singlet State ◽  
Lower State ◽  
High Dispersion ◽  
Electron Configuration ◽  
Excited Singlet ◽  
New System

Five bands of a new band system of P2 have been photographed at high dispersion and analyzed. The upper state of the system is a 1П0 state and lies lower than any previously known excited singlet state. The lower state of the new system is the ground state of P2 and the analysis of the new bands has given improved constants for this state. The new system appears to be the analogue of the Lyman–Birge–Hopfield bands of N2. The electron configuration of the low excited states of P2 and of related molecules is discussed.

QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water

ChemPhysChem ◽  
2003 ◽  
Vol 4 (11) ◽  
pp. 1177-1182 ◽  
Author(s):  
Ute F. Röhrig ◽  
Irmgard Frank ◽  
Jürg Hutter ◽  
Alessandro Laio ◽  
Joost VandeVondele ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effects ◽  
Ground State ◽  
Singlet State ◽  
Excited Singlet State ◽  
Excited Singlet

Experimentelle und Quantenchemische Untersuchungen der Dipolmomente von Substituierten Stilbenen im Ersten Angercgten Singulettzustand / Experimental and Quantum Chemical Investigations of Dipole Moments of Substituted Stilbens in the First Excited Singlet State

1977 ◽  
Vol 32 (5) ◽  
pp. 420-425 ◽  
Author(s):  
A. Kawski ◽  
I. Gryczyński
Keyword(s):  
Dipole Moment ◽  
Excited States ◽  
Ground State ◽  
Quantum Chemical ◽  
Singlet State ◽  
Dipole Moments ◽  
Excited Singlet State ◽  
Excited Singlet ◽  
Fluorescent State ◽  
Experimental Values

Abstract The values a/a3 (α = polarizability), the Onsager cavity radii a and the dipole moments μe of six substituted stilbens in the fluorescent state have been determined. It is shown that if the dipole moment of the lowest excited singlet state μe is parallel to the dipole moment in the ground state μg, the values of μe and a can be determined from the solvent effects. Moreover, quantum chemical investigations of the dipole moments in the ground and excited states were carried out with the Pariser-Parr-Pople method and compared with the experimental values.

Base strengths of substituted 2- and 4-styrylpyridines in the ground and excited states

1969 ◽  
Vol 47 (13) ◽  
pp. 2355-2359 ◽  
Author(s):  
J. C. Doty ◽  
J. L. R. Williams ◽  
P. J. Grisdale
Keyword(s):  
Excited States ◽  
Ground State ◽  
Singlet State ◽  
Excited Singlet State ◽  
Hammett Equation ◽  
Excited Singlet

The base strengths of various 2- and 4-styrylpyridines in the ground state and first-excited-singlet state have been determined. The base strengths are found to conform to the Hammett equation if the proper σ values are chosen.

EEHMO-Rechnungen zur Valenzisomerisierung zwischen benzenoiden und o-chinoiden Systemen

1977 ◽  
Vol 32 (7) ◽  
pp. 780-782 ◽  
Author(s):  
Heinz Kolshorn ◽  
Herbert Meier
Keyword(s):  
Energy Balance ◽  
Ground State ◽  
Ring Opening ◽  
Singlet State ◽  
Excited Singlet State ◽  
Partial Geometry ◽  
Excited Singlet ◽  
Special Aspect ◽  
Valence Isomerization

Abstract A special aspect of benzocyclobutenes and the heteroanalogous systems is the valence isomerization. which leads by ring opening to o-quinoidal structures. The energy balance of such [2π + 2σ]- reactions and the reverse [2π +2π] -cyclo-additions in the ground state S0 and in the first excited singlet state S1 are discussed. The EHT-calculation performed are based on a partial geometry optimation.

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