Quantum chemical calculations predict the diphenyl diuranium compound [PhUUPh] to have a stable 1Ag ground state.
نویسندگان
چکیده
منابع مشابه
Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable 1Ag Ground StateG.L.M. and L.G. thank the Swiss National Foundation (grant no. 200021-111645/1). The authors thank P. P. Power and B. O. Roos for stimulating discussions
Use of sterically hindered ligands to maintain the integrity of normally unstable chemical entities is a widespread technique in modern synthetic chemistry. Bulky aryl and alkyl substituents have been designed to stabilize sensitive compounds, such as main-group-element dimers with multiple bonds, including the alkyne analogues of heavier Group 14 elements. 3] This methodology was recently empl...
متن کاملQuantum chemistry predicts multiply bonded diuranium compounds to be stable.
Results from quantum chemical calculations that predict the existence of a series of diuranium molecules are reported. Two diuranium chlorides, U(2)Cl(6) and U(2)Cl(8)(2)(-), and three different carboxylates, U(2)(OCHO)(4), U(2)(OCHO)(6), and U(2)(OCHO)(4)Cl(2) have been studied. All species have been found to be stable with a multiply bonded U(2) unit.
متن کاملHigh-Level Quantum Chemical Calculations of Ozone-Water Complexes
The structural and energetic characteristics of O3–H2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3–H2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O∙∙∙H hyd...
متن کاملStudy of the Effect of Halogens on the Asymmetric Parameters, Coating Constants and Chemical Disposition of Carbon Atoms in the C17H2ON2S Compound with Quantum Chemistry Calculations
In this study, the combination of Phenergan C17H2ON2S, in which two aromatic rings are present, are attached to the rings at carbon position 5 and 13 halogens, and the changes in the asymmetric parameter, the convex constants, and the chemical displacement of the lateral carbon atoms are calculated. It shows that with the change of halogen based on the electrone...
متن کاملA QUANTUM CHEMICAL STUDY OF THE CONFORMATION OF ALINIDINE A NEW ANTIARRHYTHMIC AGENT
The conformation of alinidine a new and specific bradycardic agent was studied using MNDO method. It has been found that the rotation of both phenyl and imidazoline ring of this compound is restricted. Of two possible isomers of irnidazoline ring, the one with NH in the cis position to allyl side chain is slightly more stable. On the other hand, the allyl group can rotate freely and at leas...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Angewandte Chemie
دوره 45 37 شماره
صفحات -
تاریخ انتشار 2006