Претраживање
Приказ резултата 1-10 од 73
Energy decomposition analysis of gauche preference in 2-haloethanol, 2-haloethylamine (halogen = F, Cl), their protonated forms and anti preference in 1-chloro-2-fluoroethane
(Royal Soc Chemistry, Cambridge, 2015)
2-Haloethanol and 2-haloethylamine (halogen = F, Cl) prefer gauche conformation. This preference is significantly increased upon protonation. Commonly used explanations are based on intramolecular hydrogen bonding and ...
Removal of nickel ions from aqueous solutions by 2-hydroxyethyl acrylate/itaconic acid hydrogels optimized with response surface methodology
(MDPI, 2021)
The adsorption of Ni2+ ions from water solutions by using hydrogels based on 2-hydroxyethyl acrylate (HEA) and itaconic acid (IA) was studied. Hydrogel synthesis was optimized with response surface methodology (RSM). The ...
Resistance to common organophosphate and carbamate insecticides in Aphis pomi (Hemiptera: Aphididae)
(Edp Sciences S A, Les Ulis Cedex A, 2015)
Introduction. Aphis pomi (De Geer) has developed resistance to organophosphate and carbamate insecticides, as a result of long-term application of these insecticides in conventional apple orchards. For many years, the only ...
A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory
(Amer Inst Physics, Melville, 2013)
The interplay of excitonic and vibronic coupling in coupled chromophores determines the efficiency of exciton localization vs delocalization, or in other words, coherent excitation energy transfer vs exciton hopping. For ...
Guanylate Cyclase-Activating Protein-2 Undergoes Structural Changes upon Binding to Detergent Micelles and Bicelles
(Elsevier, 2014)
GCAPs are neuronal Ca2+-sensors playing a central role in light adaptation. GCAPs are N-terminally myristoylated. membrane-associated proteins. Although, the myristoylation of GCAPs plays an important role in light adaptation ...
Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes
(Amer Inst Physics, Melville, 2015)
Herein, we present the systematic, comparative computational study of the d - d transitions in a series of first row transition metal hexaaqua complexes, [M(H2O)(6)](n+) (M2+/3+ = V2+/3+, Cr2+/3+, Mn2+/3+, Fe2+/3+, Co2+/3+, ...
Substituent effects on cyclic electron delocalization in symmetric B- and N- trisubstituted borazine derivatives
(Royal Soc Chemistry, Cambridge, 2013)
Aromaticity is an important concept in chemistry, useful to rationalize structure, physical properties and chemical behaviour of molecules. Aromaticity of an inorganic relative of benzene, borazine, has been the topic of ...
A theoretical study on borenium ion affinities toward ammonia, formaldehyde and chloride anions
(Royal Soc Chemistry, Cambridge, 2015)
Various borenium ion affinities toward three ligands (L' = NH3, HCHO and Cl-) have been evaluated by DFT calculations in the gas-phase and in solvent (CH2Cl2). The gas-phase results have been rationalized on the basis of ...
Phycocyanobilin, a bioactive tetrapyrrolic compound of blue-green alga Spirulina, binds with high affinity and competes with bilirubin for binding on human serum albumin
(Royal Soc Chemistry, Cambridge, 2015)
Human serum albumin (HSA) is an important regulator of the pharmacokinetic properties of bioactive compounds. Phycocyanobilin is a blue tetrapyrrole chromophore of C-phycocyanin with proven health-promoting activities. ...
Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction
(Royal Soc Chemistry, Cambridge, 2015)
A new Zn(II)-based potential chemotherapeutic agent was synthesized from the ligand 2-quinolinecarboxaldehyde selenosemicarbazone (Hqasesc). Single crystal X-ray diffraction analysis showed that the Zn(II) complex consists ...