DF T Study o f Hydrogen-bondin g affects on ۱۷O and ۲H Electric Field Gradient Tensors of of the bis- -amino acid (S, S)-۱ molecule

The electric field gradient (EFG) tensors aris en at the sites of quadru pole nuclei are important physical parameters to investigate the structural properties of molecules [۱]. T he high level quantum mechanics calculations yield the EFG tensors in principal axis system, PAS, whic h can be c onverted to NQR measurable parameters: nucle ar quadrupole coupling constant (CQ ), and asy mmetry parameter (ȘQ ). Present work calculates NQR tensors (EF G) was al so performe d on the op en (C–H…O=S) and n ative (C–H…O=C) con formers of bis- -amin o acid (S, S)-۱ molecule to syste matically investigate the HB effects on the ۱ ۷O, ۲H EFG tensors.

کلیدواژه ها:

bis-a -a mino acid (S ، S)-۱ ، DF T ، EFG ، NQ R