Theoretical study of hydrogen bond effects on Diphenylphosphorylazide

Subject Areas : Journal of Physical & Theoretical Chemistry

S. Reihani ¹ (-)
Z. Azizi ² (-)
M. Khaleghian ³ (-)
H. Passdar ⁴ (-)
L. Pishkar ⁵ (-)
R. Ahmadi ⁶ (-)
L. Saedi ⁷ (-)

Received: 2015-04-25 Accepted : 2015-04-25 Published : 2007-08-01

Keywords: Hydrogen bond, DPPA, NMR shielding,

Abstract :

The interaction of DPPA which is an important component in cellular membrane with molecules of water asmedia, cause some changes in geometry of DPPA .In this study we focused our attention on comparing thismolecule with related hydrated complexes employing different basis sets at hartree-fock levels of theory. Thetheoretical NMR shielding tensor of some imported atoms were also reported.

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Theoretical study of hydrogen bond effects on Diphenylphosphorylazide