THEORETICAL STUDY OF PHOTO-PHYSICAL PROCESSES IN 2-ARYL SUBSTITUTED INDOLES

2012 ◽  
Vol 11 (06) ◽  
pp. 1311-1322
Author(s):  
ZILONG ZHENG ◽  
YI ZHAO ◽  
SHINKOH NANBU
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Photochemical Reaction ◽  
Theoretical Study ◽  
Intramolecular Charge Transfer ◽  
Ab Initio Method ◽  
Physical Processes ◽  
Strong Fluorescence ◽  
Neutral Compounds ◽  
Linear Reaction

Ab initio method is used to figure out the structures and photo-physical processes of 2-aryl substituted indoles, 2-phenylindole (2PI), 2-naphthylindole (2NI), and 2-anthracenylindole (2AI), synthesized experimentally with strong fluorescence. The results show that the photoabsorption and fluorescence measured experimentally correspond to the monovalent anions deprotonated in the indole NH end, other than the neutral compounds. During the photochemical reaction, the angles between the planes of the indole and 2-aryl substituted moieties keep unchanged, but the photo-induced intramolecular charge transfer can immediately occur in the anions. Furthermore, the photo-physical processes after photoexcitation are analyzed by using a linear reaction coordinate.

Proton-induced collision dynamics on potential prebiotic sulfur species

2018 ◽  
Vol 20 (14) ◽  
pp. 9084-9089 ◽  
Author(s):  
Marie-Christine Bacchus-Montabonel
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Theoretical Study ◽  
Collision Dynamics ◽  
Sulfur Species ◽  
Hcn Oligomers ◽  
Induced Charge

The role of sulfur in proton-induced charge transfer is analyzed through an ab initio theoretical study of mercaptoacetonitrile HSCH2CN with related HCN oligomers.

Monitoring the intramolecular charge transfer process in the Z907 solar cell sensitizer: a transient Vis and IR spectroscopy and ab initio investigation

2015 ◽  
Vol 17 (33) ◽  
pp. 21594-21604 ◽  
Author(s):  
Nicolò Azzaroli ◽  
Maria Grazia Lobello ◽  
Andrea Lapini ◽  
Alessandro Iagatti ◽  
Laura Bussotti ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Solar Cell ◽  
Ir Spectroscopy ◽  
Ab Initio ◽  
Transfer Process ◽  
Intramolecular Charge Transfer ◽  
Charge Transfer Process ◽  
Tddft Calculations ◽  
Semiconductor Substrates

The excited state dynamics of Z907 in solution and on semiconductor substrates has been studied with ultrafast UV/Vis and IR spectroscopy and DFT/TDDFT calculations.

scholarly journals Ingenious modification of molecular structure effectively regulates excited-state intramolecular proton and charge transfer: a theoretical study based on 3-hydroxyflavone

RSC Advances ◽  
2018 ◽  
Vol 8 (52) ◽  
pp. 29589-29597 ◽  
Author(s):  
Jianhui Han ◽  
Xiaochun Liu ◽  
Chaofan Sun ◽  
You Li ◽  
Hang Yin ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Proton Transfer ◽  
Theoretical Study ◽  
Intramolecular Charge Transfer ◽  
Intramolecular Proton Transfer ◽  
Great Promise ◽  
Fluorescence Sensing

Harnessing ingenious modification of molecular structure to regulate excited-state intramolecular proton transfer (ESIPT) and intramolecular charge transfer (ICT) characteristics holds great promise in fluorescence sensing and imaging.

Protonation induced shifting of electron-accepting centers in intramolecular charge transfer chromophores: a theoretical study

2014 ◽  
Vol 16 (37) ◽  
pp. 20221-20227 ◽  
Author(s):  
Tao Tang ◽  
Hong Chi ◽  
Tingting Lin ◽  
FuKe Wang ◽  
Chaobin He
Keyword(s):  
Charge Transfer ◽  
Theoretical Study ◽  
Intramolecular Charge Transfer

A new series of chameleonic molecules containing azulene and benzothiadiazole (BT) were designed and synthesized.

scholarly journals Theoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO)

2009 ◽  
Vol 74 (10) ◽  
pp. 1105-1111 ◽  
Author(s):  
Reza Ghiasi
Keyword(s):  
Charge Transfer ◽  
Chemical Shift ◽  
Total Energy ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Interaction Energies ◽  
Ab Initio Method ◽  
Nucleus Independent Chemical Shift

The character of the NH ...X- (X- = H, F, Cl, CN, NC or NCO) interactions of borazine with anions was studied using ab initio method. The interaction energies were calculated at the B3LYP/6-311++G(d,p) level. The energetic and geometric characteristics of the complexes were compared. The 'atoms in molecules' methodology was used to analyze the electron density and to obtain atomic contributions to the total energy and charge of the systems. Natural bond orbital (NBO) analysis demonstrated the charge transfer in the study of the nature of the intermolecular interactions. The aromaticity of these compounds was predicted in light of the nucleus-independent chemical shift (NICS).

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