Theoretical Study of Cr042- and Mo042- Interaction with Glysine via Comparing NMR, NBO and other chemical factors

Subject Areas : Journal of Physical & Theoretical Chemistry

Majid Monajjemi ¹ , Roya Ahmadi ² , K. Zare ³ , Elahe Rejaian ⁴

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Received: 2015-05-03 Accepted : 2015-05-03 Published : 2006-04-01

Keywords:

Abstract :

In this paper geometry optimization of two ionic complexes such as Cr042-Gly+1, and Mo042- Gly+I have been carried out at the HF and B3LYP levels oftheory with 6-31G* basis set in the gas phase. Moreover, chemical shift andnatural bond of orbital (NBO) of these compounds have been obtainedusing NMR and NBO methods. Finally, the obtained theoretical results werecompared with each other.

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Theoretical Study of Cr042- and Mo042- Interaction with Glysine via Comparing NMR, NBO and other chemical factors