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
Year
: 2005
Abstract: 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.
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.
Keyword(s): N-Benzyl Phosphoramidic Acid (4-methylphenyl)esters,X-Ray Crystallography,
NMR,ab initio Calculations
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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
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| contributor author | Khodayar Gholivand | en |
| contributor author | Zahra Shariatinia | en |
| contributor author | مهرداد پورایوبی | en |
| contributor author | Mehrdad Pourayoubi | fa |
| date accessioned | 2020-06-06T14:03:51Z | |
| date available | 2020-06-06T14:03:51Z | |
| date issued | 2005 | |
| identifier uri | https://libsearch.um.ac.ir:443/fum/handle/fum/3380881?locale-attribute=en | |
| description abstract | 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. | en |
| language | English | |
| 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 | en |
| type | Journal Paper | |
| contenttype | External Fulltext | |
| subject keywords | N-Benzyl Phosphoramidic Acid (4-methylphenyl)esters | en |
| subject keywords | X-Ray Crystallography | en |
| subject keywords | NMR | en |
| subject keywords | ab initio Calculations | en |
| journal title | Zeitschrift fur Naturforschung B | en |
| journal title | Zeitschrift fur Naturforschung B: Chemical Sciences | fa |
| pages | 67-74 | |
| journal volume | 60 | |
| journal issue | 1 | |
| identifier link | https://profdoc.um.ac.ir/paper-abstract-1011645.html | |
| identifier articleid | 1011645 |