The Electronic Structure of Borazine as seen by 10 B , n B , and 14 N Nuclear Quadrupole Double Resonance

نویسندگان

  • J. Voitländer
  • J. A. S. Smith
چکیده

The nitrogen nuclear quadrupole coupling in borazine is reported and interpreted in combina­ tion with the previously measured boron coupling. A novel Townes-Dailey type of analysis was employed to obtain the electron distribution in borazine. A calculated rc-donation of ~ 0.5 e from the nitrogen atom to the vacant rc-orbital of boron is accompanied by a strong polarisation of the er-skeleton, imparting a negative charge to nitrogen and a positive charge to boron.

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

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Antimalarial Activity of some Conjugated Arylhydrazones: Ab Initio Calculation of Nuclear Quadrupole Coupling Constants (NQCC)

“Malaria” is a life-threatening blood disease in tropical regions that spreads by the bite of the Anopheles mosquito. Antimalarial medications are designed to cure or prevent this infection, and prosperous achievements in this area mostly depend on the knowing the drug-receptor interactions and active sites of medicine. This improvement can be achieved through understanding the electronic struc...

متن کامل

Comparison of metal additives and Boron atom on MgH2 absorbing-desorbing characteristics using calculated NQCCs

Using ab initio calculations, the hydrogen desorption from Magnesium hydride (MgH2) was studied. We presented the calculated nuclear quadrupole coupling constants (NQCCs) of hydrogen atom in various systems of MgH2. The effect of interactions of some metal atoms as well as Boron atom with MgH2 host matrix; (MgH2+M) nanostructures (M=Al, Ti, V, Fe, Ni ...

متن کامل

Comparison of metal additives and Boron atom on MgH2 absorbing-desorbing characteristics using calculated NQCCs

Using ab initio calculations, the hydrogen desorption from Magnesium hydride (MgH2) was studied. We presented the calculated nuclear quadrupole coupling constants (NQCCs) of hydrogen atom in various systems of MgH2. The effect of interactions of some metal atoms as well as Boron atom with MgH2 host matrix; (MgH2+M) nanostructures (M=Al, Ti, V, Fe, Ni ...

متن کامل

Electronic Structure Investigation of Octahedral Complex and Nano ring by NBO Analysis: An EPR Study

To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...

متن کامل

Electronic Structure Investigation of Octahedral Complex and Nano ring by NBO Analysis: An EPR Study

To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...

متن کامل

ذخیره در منابع من


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

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2012