Theoretical study of hydrogen bond effects on Diphenylphosphorylazide

محورهای موضوعی : 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 (-)

تاریخ دریافت : 1394/02/05 تاریخ پذیرش : 1394/02/05 تاریخ انتشار : 1386/05/10

کلید واژه: Hydrogen bond, DPPA, NMR shielding,

چکیده مقاله :

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.