Exploring the electronic properties and cation complexation of polyoxoaurates [AuIII4X4Om]n−(X = SiIV, PV, GeIV, AsV, and SeIV) using quantum chemical calculations

2015 ◽  
Vol 17 (17) ◽  
pp. 11521-11526 ◽  
Author(s):  
Caixia Wu ◽  
Tengying Ma ◽  
Likai Yan ◽  
Ting Zhang ◽  
Zhongmin Su
Keyword(s):  
Electronic Properties ◽  
Quantum Chemical Calculations ◽  
Self Assembly ◽  
Quantum Chemical ◽  
Redox Properties ◽  
Ion Recognition ◽  
Cation Complexation

Quantum chemical calculations show that the heteropolyoxoaurates are expected to play a role in self-assembly characteristics, ion recognition and guest-switchable redox properties.

Acylation-Mediated ‘Kinetic Turn-On’ of 3-Amino-1,2,4,5-tetrazines

Synlett ◽  
2018 ◽  
Vol 29 (10) ◽  
pp. 1297-1302 ◽  
Author(s):  
Hannes Mikula ◽  
Stefan Kronister ◽  
Dennis Svatunek ◽  
Christoph Denk
Keyword(s):  
Reaction Kinetics ◽  
Electronic Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Biomedical Sciences ◽  
Target Molecule ◽  
Remarkable Increase ◽  
Turn On ◽  
The Impact ◽  
Strained Alkenes

The fast and biocompatible ligation of 1,2,4,5-tetrazines with strained alkenes has found numerous applications in biomedical sciences. The reactivity of a 1,2,4,5-tetrazine can generally be tuned by changing its electronic properties by varying the substituents in the 3- and/or 6-position. An increased reactivity of such bioorthogonal probes upon conjugation or attachment to a target molecule has not previously been described. Such an approach would be beneficial, as it would minimize the impact of residual tetrazine reagents and/or impurities. Herein, we describe such a ‘kinetic turn-on’ of 1,2,4,5-tetrazines upon conjugation. On the basis of the significant increase in reactivity following N-acylation predicted by quantum chemical calculations, we prepared 3-aminotetrazines and their corresponding acetylated derivatives. An investigation of the reaction kinetics indeed revealed a remarkable increase in reactivity upon acylation.

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.

The role of sulfur oxidation in controlling the electronic properties of sulfur-containing host molecules for phosphorescent organic light-emitting diodes

2017 ◽  
Vol 19 (19) ◽  
pp. 12002-12012 ◽  
Author(s):  
E. Varathan ◽  
V. Subramanian
Keyword(s):  
Electronic Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Sulfur Oxidation ◽  
Organic Light Emitting Diodes ◽  
Light Emitting ◽  
Host Molecules ◽  
Organic Light ◽  
Sulfur Containing

Quantum chemical calculations have been used to quantify the effect of sulfur oxidation on the electronic properties of DBT based host molecules for PhOLEDs.

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