Cyanide linkage isomerism in cerium(III) and uranium(III) complexes. A relativistic DFT study

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Properties of Prussian blue materials manifested in molecular complexes: observation of cyanide linkage isomerism and spin-crossover behavior in pentanuclear cyanide clusters.

Pentanuclear, cyanide-bridged clusters [M(tmphen)2]3[M'(CN)6]2 (M/M' = Zn/Cr (1), Zn/Fe (2), Fe/Fe (3), Fe/Co (4), and Fe/Cr (5); tmphen = 3,4,7,8-tetramethyl-1,10-phenanthroline) were prepared by combining [M'III(CN)6]3- anions with mononuclear complexes of MII ions with two capping tmphen ligands. The clusters consist of a trigonal bipyramidal (TBP) core with three MII ions in the equatorial ...

متن کامل

THE KINETIC STUDY OF THE LINKAGE ISOMERISM IN [Co (NH ) NO ] F COMPLEX

In this research project, the nitrito nitro isomerization of [Co (NH3)5No2]F2 complex has been studied. Isomerization of this complex in the solid state follows a first order kinetics. The rate of isomerization at different temperatures was determined using a Fourier Transform Lnfrared Spectrophotometer. ? and ? are calculated at 298 K. The infrared, visible and ultraviolet spectra of th...

متن کامل

Thermodynamic Parameters of Cis-Platin and Trans-Platin Complexes with Guanine in Water, A DFT Study

The binding energy and Thermodynamic Parameters of cis- Platinum Di Ammino Chlorine (cis-[Pt(NH3)2Cl]+) and trans- Platinum Di Ammino Chlorine (trans- [Pt(NH3)2Cl]+) complexes withGuanine has been studied by density functional theory (DFT) calculations in water. The bindingenergies (Ebin) of cis- and trans-[Pt(NH3)2ClG]+ are calculated to be 79.38 kcal/mol and 74.98kcal/mol, respectively. The b...

متن کامل

DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy

Various DFT and ab initio methods, including B3LYP, HF, SORCI, and LF-density functional theory (DFT), are used to compute the structures, relative stabilities, spin density distributions, and spectroscopic properties (electronic and EPR) of the two possible isomers of the copper(II) complexes with derivatives of a rigid tetradentate bispidine ligand with two pyridine and two tertiary amine don...

متن کامل

a study on rate making and required reserves determination in reinsurance market: a simulation

reinsurance is widely recognized as an important instrument in the capital management of an insurance company as well as its risk management tool. this thesis is intended to determine premium rates for different types of reinsurance policies. also, given the fact that the reinsurance coverage of every company depends upon its reserves, so different types of reserves and the method of their calc...

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Journal of Organometallic Chemistry

سال: 2017

ISSN: 0022-328X

DOI: 10.1016/j.jorganchem.2017.03.002