Vibrational analysis of the phosphorescence of a trans-stilbene single crystal. Is the phosphorescent state twisted?

1994 ◽  
Vol 98 (11) ◽  
pp. 2832-2835 ◽  
Author(s):  
Takeshi Ikeyama ◽  
Tohru Azumi
Keyword(s):  
Single Crystal ◽  
Vibrational Analysis ◽  
Trans Stilbene ◽  
Phosphorescent State

scholarly journals Structural and Theoretical Studies of 2-amino-3-nitropyridine

2012 ◽  
Vol 9 (4) ◽  
pp. 2191-2204 ◽  
Author(s):  
N. S. Al-Hokbany ◽  
A. A. Dahya ◽  
I. Kh. Warad ◽  
N. M. Abd El-Salam ◽  
S. T. Akriche ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Single Crystal ◽  
Chemical Shifts ◽  
Vibrational Analysis ◽  
Basis Set ◽  
Geometrical Parameters ◽  
X Ray ◽  
Bond Lengths ◽  
Nuclear Magnetic

Geometrical optimization, spectroscopic analysis, electronic structure and nuclear magnetic resonance of 2-amino-3-nitropyridine (ANP) were investigated by utilizingab-initio(MP2) and DFT(B3LYP) using 6-311++G(d,p) basis set. Geometrical parameters (bond lengths, bond angles and torsion angles) were computed and compared with the experimental values obtained using X-ray single crystal measurements of the title compound. IR spectra were obtained and assigned by vibrational analysis. Comparing the theoretically calculated values (bond lengths, bond and dihedral angles) using both B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) methods of calculations with the experimentally determined data by X-ray single crystal measurements, all the data obtained in this investigation were considered to be reliable. The theoretical infrared spectra have been successfully simulated by means of DFT and MP2 levels of calculations. The1H and13C nuclear magnetic resonance (NMR) chemical shifts of 2-amino-3-nitropyridine were calculated using the GIAO method in DMSO solution using IEF-PCM model and compared with the experimental data. Intramolecular hydrogen bonding interaction in this compound was investigated by means of the NBO analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule.

Single crystal X-ray structural characterization, Hirshfeld surface analysis, Electronic Properties, NBO, and NLO calculations and vibrational analysis of monomeric and dimeric forms 5-nitro-2-oxindole

2021 ◽  
Author(s):  
Seda Gunesdogdu Sagdinc ◽  
Banu Kevser Akcay ◽  
Salih Zeki Zeki YILDIZ ◽  
ilknur Baldan Baldan Işık
Keyword(s):  
Single Crystal ◽  
Electronic Properties ◽  
Surface Analysis ◽  
Structural Characterization ◽  
Structure Determination ◽  
Vibrational Analysis ◽  
Hirshfeld Surface ◽  
Monoclinic Crystal System ◽  
Monoclinic Crystal ◽  
X Ray

Single crystal of 5-nitro-2-oxindole was obtained and fully characterized by X-ray structure determination, vibrational frequencies, and UV-Vis analysis. X-ray study indicated that the crystal belongs to monoclinic crystal system with...

Electron momentum distribution mapping of trans-stilbene single crystal by positron annihilation

2005 ◽  
Vol 412 (4-6) ◽  
pp. 327-330 ◽  
Author(s):  
Krishnan Sivaji ◽  
Arjunan Arulchakkaravarthi ◽  
Sellaiyan Selvakumar ◽  
Perumalsamy Ramasamy ◽  
Sambasivam Sankar ◽  
...  
Keyword(s):  
Single Crystal ◽  
Positron Annihilation ◽  
Momentum Distribution ◽  
Electron Momentum ◽  
Electron Momentum Distribution ◽  
Trans Stilbene ◽  
Distribution Mapping

Phosphorescence of the trans-stilbene single crystal

1985 ◽  
Vol 89 (25) ◽  
pp. 5332-5333 ◽  
Author(s):  
Takeshi Ikeyama ◽  
Tohru Azumi
Keyword(s):  
Single Crystal ◽  
Trans Stilbene

A positron annihilation study on phase transitions in trans-stilbene single crystal

1995 ◽  
Vol 200 (3) ◽  
pp. 265-275 ◽  
Author(s):  
M. Bokor ◽  
T. Marek ◽  
K. Süvegh ◽  
I. Konkoly Theqe ◽  
A. Vértes
Keyword(s):  
Phase Transitions ◽  
Single Crystal ◽  
Positron Annihilation ◽  
Trans Stilbene ◽  
In Trans ◽  
Positron Annihilation Study
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