scholarly journals Structures, Electronic Properties, and Interactions of Cetyl Alcohol with Cetomacrogol and Water: Insights from Quantum Chemical Calculations and Experimental Investigations

ACS Omega ◽  
2021 ◽  
Author(s):  
Hung Huu Tran ◽  
Tho Huu Nguyen ◽  
Thoa Thi Tran ◽  
Hoang Dang Vu ◽  
Hue Minh Thi Nguyen
Keyword(s):  
Electronic Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Cetyl Alcohol ◽  
Experimental Investigations

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.

Quantum Chemical Calculations of Side-Group Stacking and Electronic Properties in Thiophene–Quinoxaline Polymers

2012 ◽  
Vol 116 (51) ◽  
pp. 26700-26706 ◽  
Author(s):  
Svante Hedström ◽  
Petter Persson
Keyword(s):  
Electronic Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Side Group

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.

Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides

2015 ◽  
Vol 115 (4) ◽  
pp. 1725-1759 ◽  
Author(s):  
Attila Kovács ◽  
Rudy J. M. Konings ◽  
John K. Gibson ◽  
Ivan Infante ◽  
Laura Gagliardi
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Experimental Investigations ◽  
Actinide Oxides

Structure and electronic properties of fullerene derivative: quantum chemical calculations

2008 ◽  
Author(s):  
Dmitrii V. Lopatin ◽  
Evgenii S. Chirkin
Keyword(s):  
Electronic Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Fullerene Derivative

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.

Quantum chemical calculations of the structural influence on electronic properties in TiO2 nanocrystals

2017 ◽  
Vol 115 (17-18) ◽  
pp. 2209-2217 ◽  
Author(s):  
Marta Gałyńska ◽  
Petter Persson
Keyword(s):  
Electronic Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Tio2 Nanocrystals ◽  
Structural Influence
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