scholarly journals Nonresonant femtosecond second hyperpolarizabilities of intramolecular charge-transfer molecules with great excited- and ground-state dipole-moment differences

1999 ◽  
Vol 75 (1) ◽  
pp. 28-30 ◽  
Author(s):  
Mikio Yamashita ◽  
Shinji Kikuma ◽  
Yoshihisa Yamaoka ◽  
Hidetoshi Murakami ◽  
Ryuji Morita ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Charge Transfer ◽  
Ground State ◽  
Intramolecular Charge Transfer ◽  
Ground State Dipole Moment

scholarly journals A new ab initio ground-state dipole moment surface for the water molecule

2008 ◽  
Vol 128 (4) ◽  
pp. 044304 ◽  
Author(s):  
Lorenzo Lodi ◽  
Roman N. Tolchenov ◽  
Jonathan Tennyson ◽  
A. E. Lynas-Gray ◽  
Sergei V. Shirin ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Water Molecule ◽  
Ab Initio ◽  
Ground State ◽  
Ground State Dipole Moment

Electroabsorption spectra of push–pull porphyrins in solution and in solid films

2015 ◽  
Vol 19 (01-03) ◽  
pp. 527-534
Author(s):  
Kamlesh Awasthi ◽  
Hung-Yu Hsu ◽  
Hung-Chu Chiang ◽  
Chi-Lun Mai ◽  
Chen-Yu Yeh ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Excited State ◽  
Charge Transfer ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Ground State ◽  
Benzene Solution ◽  
Solid Films ◽  
The One ◽  
Interfacial Charge

Polarized electroabsorption (E-A) spectra of highly efficient porphyrin sensitizers (YD2 and YD2-oC8) have been measured in benzene solution. Polarized E-A spectra of these push–pull porphyrins embedded in poly(methyl methacrylate) films or sensitized on TiO 2 films are also observed. Based on the analysis of the E-A spectra, the magnitude of the electric dipole moment both in the ground state and in the lowest excited state have been evaluated in solution and in solid films. The electric dipole moment in the excited state of these compounds is very large on TiO 2 films, suggesting the interfacial charge transfer on TiO 2 surface following photoexcitation of porphyrin dyes. The electric dipole moment in the excited state evaluated from the E-A spectra is very different from the one evaluated from the electrophotoluminescence spectra on TiO 2, suggesting that the strong local field of TiO 2 films is applied to the fluorescing dyes attached to TiO 2 films.

RELATIONSHIPS BETWEEN DIFFERENT-ORDER POLARIZABILITIES AND GROUND STATE DIPOLE MOMENT

2013 ◽  
Vol 12 (01) ◽  
pp. 1250099 ◽  
Author(s):  
K. HATUA ◽  
PRASANTA K. NANDI
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Rational Design ◽  
Theoretical Study ◽  
Basis Sets ◽  
Ground State Dipole Moment ◽  
Donor Acceptor ◽  
Equilibrium Structures ◽  
Different Order ◽  
Different Levels

A number of charge transferring molecules with varying electron donor, acceptor and π-conjugative paths have been considered for the theoretical study of their NLO properties in terms of the linear polarizability and the ground state dipole moment. The equilibrium structures are calculated at the HF, MP2 and B3LYP levels, respectively. The longitudinal components of NLO coefficients are calculated by using HF, MP2, B3LYP, BHHLYP, CAM-B3LYP, and wB97XD methods for 6-31+G(p,d) and 6-311++G(p,d) basis sets. The hyperpolarizabilities obtained at different levels of calculation showed a fairly consistent trend. The relationships between hyperpolarizabilities, polarizability and ground state dipole moment have been proposed by considering only the two-level term in the standard sum-over-state (SOS) expressions and the generalized Thomas–Kuhn (TK) sum rule. The ab initio calculated first- and second-hyperpolarizabilities fairly correlate with the reduced 2-level contributions relating to the linear polarizability and ground state dipole moment. For a given length of conjugation the stronger enhancement of cubic polarizability arises from the increase of quadratic polarizability for comparable values of linear polarizability and dipole moment. The idea developed in the present work can be used to make a rational design of potential NLO-phores.

Precise measurement of the ground state dipole moment of CaI

1985 ◽  
Vol 83 (6) ◽  
pp. 2744-2747 ◽  
Author(s):  
W. E. Ernst ◽  
J. Kändler ◽  
J. Lüdtke ◽  
T. Törring
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Precise Measurement ◽  
Ground State Dipole Moment

Two-State Intramolecular Charge Transfer (ICT) with 3,5-Dimethyl-4-(dimethylamino)benzonitrile (MMD) and Its Meta-Isomer mMMD. Ground State Amino Twist Not Essential for ICT

2015 ◽  
Vol 119 (49) ◽  
pp. 11820-11836 ◽  
Author(s):  
Sergey I. Druzhinin ◽  
Victor A. Galievsky ◽  
Attila Demeter ◽  
Sergey A. Kovalenko ◽  
Tamara Senyushkina ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ground State ◽  
Intramolecular Charge Transfer ◽  
Meta Isomer

Sideband Double Modulation: The Ground State Dipole Moment of SiF4

1993 ◽  
Vol 161 (1) ◽  
pp. 264-268 ◽  
Author(s):  
A. Ainetschian ◽  
W.A. Kreiner ◽  
M.P. Coquard ◽  
M. Loete
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Ground State Dipole Moment ◽  
Double Modulation

Spectroscopic Studies of Dimethylamino Derivatives of Fluorene

2000 ◽  
Vol 55 (11-12) ◽  
pp. 902-908 ◽  
Author(s):  
J. Heldt ◽  
J. R. Heldt ◽  
T. Redzimski ◽  
H. Diehl ◽  
P. Schultz
Keyword(s):  
Dipole Moment ◽  
Excited State ◽  
Charge Transfer ◽  
Fluorescence Spectra ◽  
Intramolecular Charge Transfer ◽  
Stokes Shift ◽  
Spectroscopic Studies ◽  
Polar Solvents ◽  
Derivatives Of ◽  
Transfer State

Abstract 2-dimethylamino-9-fluorenol and 2-dimethylamino-9(4'dimethylamino)phenyl-9-fiuorenol in polar solvents in the excited state undergo conformation changes in which two fluorescent isomers are created. The isomers (in the local excited (LE) and charge transfer (CT) configuration) possess separate fluorescence bands, one appearing from the S1 (LE) state and the second from the intramolecular charge transfer state S1 (CT) of the neutral, aromatic molecule. Both bands show a solvatochromic effect. Using the method of the solvent induced Stokes shift of the absorption and fluorescence spectra the permanent dipole moment of the excited state of fluorene and its two derivatives have been determined. The dipole moment of the ground state and the Onsager cavity radius of the studied molecules were calculated with the Auestion Model 1 (AM1) program.

Intramolecular fluorescence quenching in aminocoumarines. Identification of an excited state with full charge separation

1985 ◽  
Vol 63 (7) ◽  
pp. 1649-1653 ◽  
Author(s):  
Wolfgang Rettig ◽  
André Klock
Keyword(s):  
Dipole Moment ◽  
Excited State ◽  
Charge Transfer ◽  
Fluorescence Quenching ◽  
Charge Separation ◽  
Intramolecular Charge Transfer ◽  
Stokes Shift ◽  
Twisted Intramolecular Charge Transfer ◽  
Full Charge

The fluorescence of 6-aminocoumarine (A6C) is very weak and anomalously redshifted as compared to its 7-substituted analogues 4-methyl-7-aminocoumarine (A7C) and 4-methyl-7-diethylaminocoumarine (DEA7C). The solvatochromic redshift in homologous alcohols is much stronger for A6C, pointing to an increased dipole moment of the emitting state. A twisted intramolecular charge transfer (TICT) state with full charge separation is made responsible for this emission. This is rationalized by molecules-in-molecules calculations. The strong Stokes shift in n-hexane and in ethanol glass at 77 K suggests that A6C emits from a TICT state even under these conditions.

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