DFT Study of Photochemical Properties and Radiative Forcing Efficiency Features of the Stereoisomers cis- and trans-CHCl═CH–CF3

2019 ◽  
Vol 123 (48) ◽  
pp. 10437-10445 ◽  
Author(s):  
Olivier Holtomo ◽  
Ousmanou Motapon ◽  
Mama Nsangou
Keyword(s):  
Radiative Forcing ◽  
Dft Study ◽  
Photochemical Properties ◽  
Cis And Trans

scholarly journals Effect of ring rize on photoisomerization properties of stiff stilbene macrocycles

2019 ◽  
Vol 15 ◽  
pp. 2408-2418 ◽  
Author(s):  
Sandra Olsson ◽  
Óscar Benito Pérez ◽  
Magnus Blom ◽  
Adolf Gogoll
Keyword(s):  
Dft Calculations ◽  
Energy Difference ◽  
Carbon Chain ◽  
Experimental Results ◽  
Dft Study ◽  
Ring Size ◽  
Flexible Chain ◽  
Photochemical Properties

A series of stiff stilbene macrocycles have been studied to investigate the possible impact of the macrocycle ring size on their photodynamic properties. The results show that reducing the ring size counteracts the photoisomerization ability of the macrocycles. However, even the smallest macrocycle studied (stiff stilbene subunits linked by a six carbon chain) showed some degree of isomerization when irradiated. DFT calculations of the energy differences between the E- and Z-isomers show the same trend as the experimental results. Interestingly the DFT study highlights that the energy difference between the E- and Z-isomers of even the largest macrocycle (linked by a twelve carbon chain) is significantly higher than that of the stiff stilbene unit itself. In general, it is indicated that addition of even a flexible chain to the stiff stilbene unit may significantly affect its photochemical properties and increase the photostability of the resulting macrocycle.

Photophysical and photochemical properties of anthraquinones: A DFT study

2008 ◽  
Vol 851 (1-3) ◽  
pp. 220-224 ◽  
Author(s):  
Liang Shen ◽  
Hong-Fang Ji ◽  
Hong-Yu Zhang
Keyword(s):  
Dft Study ◽  
Photochemical Properties

scholarly journals Climate-relevant physical properties of molecular constituents for isoprene-derived secondary organic aerosol material

2014 ◽  
Vol 14 (19) ◽  
pp. 10731-10740 ◽  
Author(s):  
M. A. Upshur ◽  
B. F. Strick ◽  
V. F. McNeill ◽  
R. J. Thomson ◽  
F. M. Geiger
Keyword(s):  
Surface Tension ◽  
Physical Properties ◽  
Radiative Forcing ◽  
Secondary Organic Aerosol ◽  
Cloud Condensation Nuclei ◽  
Organic Aerosol ◽  
Dynamic Surface Tension ◽  
Oxidation Products ◽  
Dynamic Surface ◽  
Cis And Trans

Abstract. Secondary organic aerosol (SOA) particles, formed from gas-phase biogenic volatile organic compounds (BVOCs), contribute large uncertainties to the radiative forcing that is associated with aerosols in the climate system. Reactive uptake of surface-active organic oxidation products of BVOCs at the gas–aerosol interface can potentially decrease the overall aerosol surface tension and therefore influence their propensity to act as cloud condensation nuclei (CCN). Here, we synthesize and measure some climate-relevant physical properties of SOA particle constituents consisting of the isoprene oxidation products α-, δ-, and cis- and trans-β-IEPOX (isoprene epoxide), as well as syn- and anti-2-methyltetraol. Following viscosity measurements, we use octanol–water partition coefficients to quantify the relative hydrophobicity of the oxidation products while dynamic surface tension measurements indicate that aqueous solutions of α- and trans-β-IEPOX exhibit significant surface tension depression. We hypothesize that the surface activity of these compounds may enhance aerosol CCN activity, and that trans-β-IEPOX may be highly relevant for surface chemistry of aerosol particles relative to other IEPOX isomers.

Copper(II)-Binding Ability of Stereoisomeric cis- and trans-2-Aminocyclohexanecarboxylic Acid–l-Phenylalanine Dipeptides. A Combined CW/Pulsed EPR and DFT Study

2012 ◽  
Vol 51 (3) ◽  
pp. 1386-1399 ◽  
Author(s):  
Nóra V. Nagy ◽  
Sabine Van Doorslaer ◽  
Terézia Szabó-Plánka ◽  
Senne Van Rompaey ◽  
Andrea Hamza ◽  
...  
Keyword(s):  
Dft Study ◽  
Binding Ability ◽  
Pulsed Epr ◽  
Aminocyclohexanecarboxylic Acid ◽  
Cis And Trans

scholarly journals Some DADNE Originated Cyclic Isomers - A DFT Study

2020 ◽  
pp. 137-153
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Spectral Data ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Type Molecule ◽  
Cis And Trans ◽  
Ionic Forms

Diaminodinitroethylene (DADNE) has three constitutional isomers, geminal, cis and trans. The geminal one is the well known FOX-7 explosive. It is a push-pull type molecule. In the present study, within the restrictions of density functional theory at the level of B3LYP/6-311++G(d,p), two cyclic dimeric structures of DADNE are investigated quantum chemically. Also their mono ionic forms have been investigated (unrestricted treatment). All the structures are found to be stable. Various quantum chemical and spectral data are collected computationally and discussed.

scholarly journals DFT study of reductive functionalization in cis and trans cobalt–methyl–bipyridine complexes

2015 ◽  
Vol 1073 ◽  
pp. 102-105 ◽  
Author(s):  
Shannon L. Teaw ◽  
Brittney W. Thornton ◽  
Justin Qian ◽  
Franklin Jia ◽  
Dale R. Pahls ◽  
...  
Keyword(s):  
Dft Study ◽  
Cis And Trans ◽  
In Cis
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