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Crystal Structure of and ab initio Calculations on [(C6

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Crystal Structure of and ab initio Calculations on [(C

6

H

5

)(CH

3

)CH-NH]- P(O)(p-OC

6

H

4

CH

3

)

2

, Syntheses and Spectroscopic Characterization of N-Benzyl Phosphoramidic Acid (4-Methylphenyl)ester Derivatives

Khodayar Gholivand, Zahra Shariatinia, and Mehrdad Pourayoubi Department of Chemistry, Faculty of Sciences, Tarbiat Modarres University, P. O. Box 14115-175, Tehran, Iran

Reprint requests to Prof. K. Gholivand. E-mail: gholi kh@modares.ac.ir Z. Naturforsch. 60b, 67 – 74 (2005); received May 17, 2004

Some new N-benzyl phosphoramidic acid (4-methylphenyl)ester derivatives were synthesized and characterized by1H,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 poly- meric 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 X- ray 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.

Key words: N-Benzyl Phosphoramidic Acid (4-methylphenyl)esters, X-Ray Crystallography, NMR, ab initio Calculations

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