Theoretical study of hydrogen bond effects on Diphenylphosphorylazide

الموضوعات : 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 (-)

تاريخ الإرسال : 06 السبت , رجب, 1436 تاريخ التأكيد : 06 السبت , رجب, 1436 تاريخ الإصدار : 18 الأربعاء , رجب, 1428

الکلمات المفتاحية: Hydrogen bond, DPPA, NMR shielding,

ملخص المقالة :

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.