An improved method of obtaining dipole moments of molecules in excited states from solvatochromic shifts

1989 ◽  
Vol 164 (2-3) ◽  
pp. 253-260 ◽  
Author(s):  
Narasimha H. Ayachit
Keyword(s):  
Excited States ◽  
Dipole Moments ◽  
Improved Method ◽  
Solvatochromic Shifts

Ground and Excited State Dipole Moments of BADAN and ACRYLODAN Determined from Solvatochromic Shifts of Absorption and Fluorescence Spectra

2001 ◽  
Vol 56 (5) ◽  
pp. 407-411 ◽  
Author(s):  
A. Kawski ◽  
B. Kukliriski ◽  
P. Bojarski
Keyword(s):  
Excited State ◽  
Excited States ◽  
Fluorescent Probes ◽  
Electric Dipole ◽  
Fluorescence Spectra ◽  
Dipole Moments ◽  
Absorption And Fluorescence Spectra ◽  
Electric Dipole Moments ◽  
Solvatochromic Shifts ◽  
Excited State Dipole Moments

Abstract The electric dipole moments in the ground μg, and excited states μe of the fluorescent probes BADAN (6-bromoacetyl-2-dimethylamino-naphthalene) and ACRYLODAN (6-acrylolyl-2-dimethylamino-naphthalene) are determined from the solvatochromic shifts of their absorption and fluorescence spec­tra for two Onsager interaction radii (a = 4.2 and 4.6 Å). The obtained values of μg and μe for BADAN are comparable to those of PRODAN, while for ACRYLODAN they are distinctly greater.

A reinterpretation of the unusual barochromism of azulene

2007 ◽  
Vol 85 (6) ◽  
pp. 432-437 ◽  
Author(s):  
Masami Okamoto ◽  
Satoshi Hirayama ◽  
Ronald P Steer
Keyword(s):  
Excited States ◽  
Room Temperature ◽  
Dipole Moments ◽  
Applied Pressure ◽  
Electronic States ◽  
Acetonitrile Solution ◽  
Analytical Relationship ◽  
Hypsochromic Shift ◽  
Absorption Bands ◽  
Solvatochromic Shifts

The UV–vis spectra of azulene in methylcyclohexane and acetonitrile solution at room temperature have been measured as a function of applied pressure in the 0.1–600 MPa range. The solvatochromic shifts are normal, but the barochromic shifts are unusual (hypsochromic shift in the S1–S0 absorption bands vs. normal bathochromic shifts in its S2–S0 and S3–S0 absorption bands). An analytical relationship between the barochromic shift and the differences in the polarizabilities and dipole moments of the two radiatively coupled electronic states has been derived. The unusual barochromism of azulene has been reinterpreted in terms of differences in the polarizabilities of azulene in its ground and excited states and the dominance of dispersive interactions in barochromism.Key words: barochromism, solvatochromism, azulene, polarizability, dipole moment.

On excited states of the Au3 cluster: an ab initio study

Open Physics ◽  
2008 ◽  
Vol 6 (4) ◽  
Author(s):  
Alexander Rusakov ◽  
André Zaitsevskii
Keyword(s):  
Excited States ◽  
Spectroscopic Data ◽  
Reasonable Agreement ◽  
Dipole Moments ◽  
Electronic States ◽  
Ab Initio Study ◽  
Many Body ◽  
Transition Energies ◽  
Vertical Transition ◽  
Theoretical Results

AbstractExcited electronic states of the Au3 cluster are studied within the shape-consistent small-core relativistic pseudopotential model using many-body multipartitioning perturbation theory. Vertical transition energies and dipole moments are evaluated. For highly symmetric isomer, these theoretical results are in reasonable agreement with spectroscopic data from experiments.

Preferred Rotameric Conformations of Isobutyraldehyde, Their Dipole Moments and Vibrationally Excited States by Microwave Spectroscopy

1986 ◽  
Vol 41 (3) ◽  
pp. 483-490 ◽  
Author(s):  
O. L. Stiefvater
Keyword(s):  
Oxygen Atom ◽  
Excited States ◽  
Ground State ◽  
Dipole Moments ◽  
Microwave Spectroscopy ◽  
Centrifugal Distortion ◽  
Gauche Conformation ◽  
Vibrationally Excited ◽  
Trans Conformation ◽  
Centrifugal Distortion Constants

The earlier prediction of the preferred and the less stable rotameric conformations of isobutyraldehyde, (CH3)2CHCHO, has been confirmed experimentally by microwave spectroscopy. The compound exists mainly in a gauche conformation, in which one of the methyl groups is eclipsed by the oxygen atom, and the less stable rotamer is the trans conformation, in which the oxygen atom eclipses the isopropyl hydrogen.Ground state rotational constants (in MHz) and centrifugal distortion constants (in kHz), together with dipole moments (in D), are:Rotation spectra due to three torsionally excited states of each rotamer have been identified, along with satellites arising from CH3 internal rotation and CC2 wagging.

Quantum chemical computations on rotational isomers of hydrogen nitrite and nitritomethane

1982 ◽  
Vol 381 (1781) ◽  
pp. 443-455 ◽  
Keyword(s):  
Excited States ◽  
Quantum Chemical ◽  
Dipole Moments ◽  
Basis Set ◽  
Electronic Transitions ◽  
Rotational Isomers ◽  
Transition Structures ◽  
Quantum Chemical Computations ◽  
Split Valence ◽  
Good Agreement

Ab initio molecular-orbital computations with a split-valence 4-31G basis set have been carried out on syn- and antiperiplanar conformers of both HONO and H 3 CONO, and on the transition structures in the unimolecular isomerization process. Calculated values of geometric structural and rotational parameters, dipole moments, wavenumbers of vibrational transitions, energies of vertical electronic transitions to both neutral and ionized excited states, and thermodynamic properties are compared with experimental data; generally good agreement is found. No explanation of the anomalous stability of antiperiplanar HONO has been discovered.

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