Twisting and bending photo-excited phenylethynylbenzenes – a theoretical analysis

2020 ◽  
Vol 22 (18) ◽  
pp. 9974-9981
Author(s):  
Manuel Hodecker ◽  
Alexis M. Driscoll ◽  
Uwe H. F. Bunz ◽  
Andreas Dreuw
Keyword(s):  
Optical Properties ◽  
Theoretical Analysis ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

Phenylethynylbenzenes exhibit a rich photochemistry changing dramatically with different ring orientation, as quantum-chemical calculations reveal for 1,4-bis(phenylethynyl)benzene showing different optical properties than its smaller relative tolan.

Theoretical analysis of means of preventing Si–C bond cleavage during polycondensation of organosilanes to organosilicas

2021 ◽  
Author(s):  
Soichi Shirai ◽  
Shinji Inagaki
Keyword(s):  
Theoretical Analysis ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Bond Cleavage ◽  
Model Compounds ◽  
Analysis Of Means

Practical strategies for suppressing Si–C cleavage during the polycondensation of organosilanes were presented based on ab initio quantum chemical calculations of model compounds.

Electronic Structure and Optical Response of Electroluminescent Conjugated Polymers

1997 ◽  
Vol 488 ◽  
Author(s):  
J. L. Bredas ◽  
J. Cornil ◽  
D. Beljonne ◽  
D. A. Dos Santos ◽  
Z. Shuaiv ◽  
...  
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Electronic Structure ◽  
Quantum Yield ◽  
Conjugated Polymers ◽  
Quantum Chemical Calculations ◽  
Theoretical Approach ◽  
Quantum Chemical ◽  
Fluorescence Quantum Yield ◽  
Remarkable Agreement

AbstractIn this contribution, we investigate by means of correlated quantum-chemical calculations the influence of intermolecular interactions on the absorption and emission properties of conjugated chains. Various strategies are suggested to avoid a substantial decrease in fluorescence quantum yield in condensed media. Finally, the reliability of our theoretical approach is validated by showing the remarkable agreement obtained between the experimental data and the calculated optical properties of clusters formed by sexithienyl molecules.

The Electronic and Non-linear Optical Properties of Oxo-titanium Phthalocyanines

1999 ◽  
Vol 03 (05) ◽  
pp. 331-338 ◽  
Author(s):  
FRYAD HENARI ◽  
ANDREW DAVEY ◽  
WERNER BLAU ◽  
P. HAISCH ◽  
M. HANACK
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Dipole Moments ◽  
Non Linear ◽  
Linear Behaviour ◽  
Linear Optical Properties ◽  
Linear Optical ◽  
Semiempirical Quantum Chemical Calculations

The valence electronic properties of some unsubstituted and peripherally substituted oxo-titanium phthalocyanines are reported. Semiempirical quantum chemical calculations show that the nature of peripheral substituents has a strong bearing on the valence electronic properties, including the state dipole moments and absorption wavelength. The non-linear optical response was measured around the the Q-band resonance. The effect of different substituents and substitution patterns on the non-linear behaviour of the samples was determined. The combined results suggest that tuning of electronic and optical properties is effectively achieved by functionalization of the edges of the conjugated ring.

Optical properties of pyridine adsorbed polycyclic aromatic hydrocarbons using quantum chemical calculations

2019 ◽  
Vol 21 (1) ◽  
pp. 448-454 ◽  
Author(s):  
Junais Habeeb Mokkath
Keyword(s):  
Optical Properties ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Quantum Chemical Calculations ◽  
Aromatic Hydrocarbons ◽  
Quantum Chemical ◽  
Hydrogen Atoms ◽  
Polycyclic Aromatic

Polycyclic aromatic hydrocarbons (PAHs), the molecular version of graphene, having edges saturated with hydrogen atoms, have recently emerged as a novel nanoplasmonic material.

Theoretical insights into the structural, photophysical and nonlinear optical properties of phenoxazin-3-one dyes

2019 ◽  
Vol 43 (34) ◽  
pp. 13616-13629
Author(s):  
Muhammed Jeneesh Kariyottu Kuniyil ◽  
Ramanathan Padmanaban
Keyword(s):  
Optical Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Nlo Properties

Here we investigate the structural, photophysical and nonlinear optical (NLO) properties of phenoxazin-3-one dyes, resazurin (Rz) and resorufin (Rf), by performing quantum chemical calculations using the DFT and TDDFT methods.

2,4-Bis(4-aryl-1,2,3-triazol-1-yl)pyrrolo[2,3-d]pyrimidines: synthesis and tuning of optical properties by polar substituents

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38610-38622 ◽  
Author(s):  
Jonas Bucevicius ◽  
Lina Skardziute ◽  
Jelena Dodonova ◽  
Karolis Kazlauskas ◽  
Gintautas Bagdziunas ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electrochemical Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Polar Substituents

Novel D–π–A–π–D type chromophores – 2,4-bis(4-aryl-1,2,3-triazol-1-yl)pyrrolo[2,3-d]pyrimidines were prepared and their photophysical, electrochemical properties in conjunction with quantum chemical calculations were investigated.

scholarly journals Nonlinear Optical Properties of Novel Mono-O-Hydroxy Bidentate Schiff Base: Quantum Chemical Calculations

2013 ◽  
Vol 2013 ◽  
pp. 1-5 ◽  
Author(s):  
N. S. Labidi
Keyword(s):  
Optical Properties ◽  
Schiff Base ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Optical Materials ◽  
Nonlinear Optical ◽  
Ring System ◽  
Nonlinear Optical Materials ◽  
Potential Applications ◽  
Base Ring

The semiempirical AM1 SCF method is used to study the first static hyperpolarizabilities β of some novel mono-O-Hydroxy bidentate Schiff base in which electron donating (D) and electron accepting (A) groups were introduced on either side of the Schiff base ring system. Geometries of all molecules were optimized at the semiempirical AM1. The first static hyperpolarizabilities of these molecules were calculated using Hyperchem package. To understand this phenomenon in the context of molecular orbital picture, we examined the molecular HOMO and molecular LUMO generated via Hyperchem. The study reveals that the mono-O-Hydroxy bidentate Schiff bases have large β values and hence in general may have potential applications in the development of nonlinear optical materials.

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