Isolated d–f pairs in supramolecular complexes with tunable structural and electronic properties†
نویسندگان
چکیده
a Department of Inorganic, Analytical and Applied Chemistry, University of Geneva, 30 quai E. Ansermet, CH-1211 Geneva 4, Switzerland. E-mail: [email protected] b Laboratory for X-Ray Crystallography, University of Geneva, 24 quai E. Ansermet, CH-1211 Geneva 4, Switzerland c Institute of Inorganic and Analytical Chemistry, University of Lausanne, BCH 1402, CH-1015 Lausanne, Switzerland d F. Hoffmann-La Roche Ltd, Pharmaceuticals Division, PRNS 68/142, CH-4070 Basle, Switzerland
منابع مشابه
A Density Functional Approach toward Structural Features and Properties of C20 and its Complexes with C2X4, C2X2 (X = H, F, Cl, Br) for Synthesis Application
The complexes between C20 and C2 X4 , C2 X2 (X = H, F, Cl, Br) have been studied theoretically at the B3LYP/6-311G (d,p) level. The calculations include the optimized geometries, the interaction energies, aromaticity and thermodynamic. The interaction energies ranging from -60 to -101 kcal/mol and being ordered as: X = F> Cl > Br. Natural bond orbital (NBO) analysis has been performed on all ge...
متن کاملTheoretical and Structural Relationship Study of Electrochemical Properties of p- Sulfonated Calix[Slarene Macrocycles with Fullerenes as lp-Sulfonated Calliplarenesi@iCsl Supramolecular Complexes
Up to now, various empty carbon fullerenes with different magic number "n", such as C10, Cow Cm, Cso,Cis** Cm and so on. have been obtained. The calix[n]arenes are a class of chalice-like rnacrocyclicmolecules that have attracted widespread attention as complex molecules with liquid crystal behaviors.These classes of compounds are cyclic ohgomers synthessid by condensation of a para-alkylated p...
متن کاملStructural and Electronic Properties of Novel π-Conjugated Aniline-based Oligomers: A Computational Study
Density functional theory (DFT) and time dependent DFT (TD-DFT) calculations were carried out for the oligomers of 3, 4- Ethylenedioxythiophene –Aniline (EDOT-Ani), 3, 4-Ethylenedithiafurane- Aniline (EDTF-Ani) and Thieno [3,4-b] benzene-Aniline (PITN-Ani). Structural parameters, electrical conductivity, spectral properties and electronic properties like ionization potential (IPs), (EAs), HOMO-...
متن کاملAnti-cancer compound from medicinal mushrooms
Various mushrooms have been used as folk medicine for long times, the higher Basidiomycetes have become a matter of great interest due to their diverse nutritional, medicinal, and pharmacological properties. 650 species and intraspecific taxa from 182 genera of higher Hetero- and Homo-basidiomycetes have been listed that contain biological active anti-tumor and immunostimulative polysaccharides...
متن کاملAnti-cancer compound from medicinal mushrooms
Various mushrooms have been used as folk medicine for long times, the higher Basidiomycetes have become a matter of great interest due to their diverse nutritional, medicinal, and pharmacological properties. 650 species and intraspecific taxa from 182 genera of higher Hetero- and Homo-basidiomycetes have been listed that contain biological active anti-tumor and immunostimulative polysaccharides...
متن کامل