Title : ( Crystal Structure of and ab initio Calculations on [(C6H5)(CH3)CH-NH]P(O)(p-OC6H4CH3)2, Syntheses and Spectroscopic Characterization of N-Benzyl Phosphoramidic Acid (4-Methylphenyl)ester Derivatives )
Authors: Khodayar Gholivand , Zahra Shariatinia , Mehrdad Pourayoubi ,
Full TextAbstract
Some new N-benzyl phosphoramidic acid (4-methylphenyl)ester derivatives were synthesized and characterized by 1H, 13C, 31P NMR and IR spectroscopy and elemental analysis. The structure of [(C6H5)(CH3)CH-NH]P(O)(p-OC6H4CH3)2 (2) was investigated. This compound exists in polymeric zigzag chains in the crystalline lattice produced by hydrogen bonding built from two alternating independent molecules. NMR data indicate two diastereotopic p-cresol groups as confirmed by Xray crystallography. Ab initio calculations were performed on the geometry of compound 2 at the UHF/6-311G∗∗ and B3LYP/6-311G∗∗ levels. The optimized structure of each independent molecule contains two different p-cresol groups, in agreement with the experimental results.
Keywords
, N-Benzyl Phosphoramidic Acid (4-methylphenyl)esters, X-Ray Crystallography, NMR, ab initio Calculations
@article{paperid:1011645,
author = {Khodayar Gholivand and Zahra Shariatinia and Pourayoubi, Mehrdad},
title = {Crystal Structure of and ab initio Calculations on [(C6H5)(CH3)CH-NH]P(O)(p-OC6H4CH3)2, Syntheses and Spectroscopic Characterization of N-Benzyl Phosphoramidic Acid (4-Methylphenyl)ester Derivatives},
journal = {Zeitschrift fur Naturforschung B: Chemical Sciences},
year = {2005},
volume = {60},
number = {1},
month = {January},
issn = {0932-0776},
pages = {67--74},
numpages = {7},
keywords = {N-Benzyl Phosphoramidic Acid (4-methylphenyl)esters; X-Ray Crystallography;
NMR; ab initio Calculations},
}
%0 Journal Article
%T Crystal Structure of and ab initio Calculations on [(C6H5)(CH3)CH-NH]P(O)(p-OC6H4CH3)2, Syntheses and Spectroscopic Characterization of N-Benzyl Phosphoramidic Acid (4-Methylphenyl)ester Derivatives
%A Khodayar Gholivand
%A Zahra Shariatinia
%A Pourayoubi, Mehrdad
%J Zeitschrift fur Naturforschung B: Chemical Sciences
%@ 0932-0776
%D 2005
