Vibrational studies of N-trifluoroacetyl-phosphoramidic acid dichloride [CF 3C(O)NHP(O)Cl 2] and N-trichloroacetyl-phosphoramidic acid dichloride [CCl 3C(O)NHP(O)Cl 2]
The infrared and Raman spectra of N-trifluoroacetyl-phosphoramidic acid dichloride [CF 3C(O)NHP(O)Cl 2] and N-trichloroacetyl-phosphoramidic acid dichloride [CCl 3C(O)NHP(O)Cl 2] in the solid phase have been recorded and interpreted. Quantum chemical calculations were performed with ab initio and De...
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| Veröffentlicht in: | Vibrational spectroscopy 2008-03, Vol.46 (2), p.107-114 |
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| container_title | Vibrational spectroscopy |
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| creator | Iriarte, Ana G. Cutin, Edgardo H. Erben, Mauricio F. Ulic, Sonia E. Jios, Jorge L. Della Védova, Carlos O. |
| description | The infrared and Raman spectra of
N-trifluoroacetyl-phosphoramidic acid dichloride [CF
3C(O)NHP(O)Cl
2] and
N-trichloroacetyl-phosphoramidic acid dichloride [CCl
3C(O)NHP(O)Cl
2] in the solid phase have been recorded and interpreted. Quantum chemical calculations were performed with
ab initio and Density Functional Theory (DFT) methods using different levels of approximation. The vibrational spectra and theoretical calculations show a dimeric form (CF
3C(O)NHP(O)Cl
2) with
C
i symmetry (C
O double bond in
anti position with respect to the P
O double bond) in agreement with reported X-ray diffraction studies. Also, a dimeric form is proposed for CCl
3C(O)NHP(O)Cl
2. A tentative assignment of the observed bands for these molecules is discussed.
1H,
13C,
19F and
31P NMR chemical shifts are reported. |
| doi_str_mv | 10.1016/j.vibspec.2007.08.007 |
| format | Article |
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N-trifluoroacetyl-phosphoramidic acid dichloride [CF
3C(O)NHP(O)Cl
2] and
N-trichloroacetyl-phosphoramidic acid dichloride [CCl
3C(O)NHP(O)Cl
2] in the solid phase have been recorded and interpreted. Quantum chemical calculations were performed with
ab initio and Density Functional Theory (DFT) methods using different levels of approximation. The vibrational spectra and theoretical calculations show a dimeric form (CF
3C(O)NHP(O)Cl
2) with
C
i symmetry (C
O double bond in
anti position with respect to the P
O double bond) in agreement with reported X-ray diffraction studies. Also, a dimeric form is proposed for CCl
3C(O)NHP(O)Cl
2. A tentative assignment of the observed bands for these molecules is discussed.
1H,
13C,
19F and
31P NMR chemical shifts are reported.</description><identifier>ISSN: 0924-2031</identifier><identifier>EISSN: 1873-3697</identifier><identifier>DOI: 10.1016/j.vibspec.2007.08.007</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>NMR spectra ; Theoretical calculations ; Vibrational spectra</subject><ispartof>Vibrational spectroscopy, 2008-03, Vol.46 (2), p.107-114</ispartof><rights>2007 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c340t-94360db23c2b403cc7f71aef7328107369de64ad3a44d7c158f0c2adca753fe43</citedby><cites>FETCH-LOGICAL-c340t-94360db23c2b403cc7f71aef7328107369de64ad3a44d7c158f0c2adca753fe43</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.vibspec.2007.08.007$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids></links><search><creatorcontrib>Iriarte, Ana G.</creatorcontrib><creatorcontrib>Cutin, Edgardo H.</creatorcontrib><creatorcontrib>Erben, Mauricio F.</creatorcontrib><creatorcontrib>Ulic, Sonia E.</creatorcontrib><creatorcontrib>Jios, Jorge L.</creatorcontrib><creatorcontrib>Della Védova, Carlos O.</creatorcontrib><title>Vibrational studies of N-trifluoroacetyl-phosphoramidic acid dichloride [CF 3C(O)NHP(O)Cl 2] and N-trichloroacetyl-phosphoramidic acid dichloride [CCl 3C(O)NHP(O)Cl 2]</title><title>Vibrational spectroscopy</title><description>The infrared and Raman spectra of
N-trifluoroacetyl-phosphoramidic acid dichloride [CF
3C(O)NHP(O)Cl
2] and
N-trichloroacetyl-phosphoramidic acid dichloride [CCl
3C(O)NHP(O)Cl
2] in the solid phase have been recorded and interpreted. Quantum chemical calculations were performed with
ab initio and Density Functional Theory (DFT) methods using different levels of approximation. The vibrational spectra and theoretical calculations show a dimeric form (CF
3C(O)NHP(O)Cl
2) with
C
i symmetry (C
O double bond in
anti position with respect to the P
O double bond) in agreement with reported X-ray diffraction studies. Also, a dimeric form is proposed for CCl
3C(O)NHP(O)Cl
2. A tentative assignment of the observed bands for these molecules is discussed.
1H,
13C,
19F and
31P NMR chemical shifts are reported.</description><subject>NMR spectra</subject><subject>Theoretical calculations</subject><subject>Vibrational spectra</subject><issn>0924-2031</issn><issn>1873-3697</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2008</creationdate><recordtype>article</recordtype><recordid>eNqNkc1KAzEUhYMoWKuPIGQlupjx5qeT6UpksCqIdaFuREKa3MGUaVOTqeAT-ZpG68qNLu49WZzzwc0h5JBByYBVp_Pyzc_SCm3JAVQJdZlliwxYrUQhqrHaJgMYc1lwEGyX7KU0B4BqxMSAfDz6WTS9D0vT0dSvncdEQ0tviz76tluHGIzF_r0rVi8h5Ylm4Z231FjvaH68dCF6h_SpmVDRHE9Pbq_u8m46yp-pWboN6dv2b1IO_0btk53WdAkPfnRIHiYX981VcTO9vG7ObworJPTFWIoK3IwLy2cShLWqVcxgqwSvGaj8GQ4raZwwUjpl2ahuwXLjrFEj0aIUQ3K04a5ieF1j6vXCJ4tdZ5YY1kkLrrismcrG0cZoY0gpYqtX0S9MfNcM9Fcteq5_atFftWiodZacO9vkMF_x5jHqZD0uLTof0fbaBf8H4RPlYplv</recordid><startdate>20080311</startdate><enddate>20080311</enddate><creator>Iriarte, Ana G.</creator><creator>Cutin, Edgardo H.</creator><creator>Erben, Mauricio F.</creator><creator>Ulic, Sonia E.</creator><creator>Jios, Jorge L.</creator><creator>Della Védova, Carlos O.</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20080311</creationdate><title>Vibrational studies of N-trifluoroacetyl-phosphoramidic acid dichloride [CF 3C(O)NHP(O)Cl 2] and N-trichloroacetyl-phosphoramidic acid dichloride [CCl 3C(O)NHP(O)Cl 2]</title><author>Iriarte, Ana G. ; Cutin, Edgardo H. ; Erben, Mauricio F. ; Ulic, Sonia E. ; Jios, Jorge L. ; Della Védova, Carlos O.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c340t-94360db23c2b403cc7f71aef7328107369de64ad3a44d7c158f0c2adca753fe43</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2008</creationdate><topic>NMR spectra</topic><topic>Theoretical calculations</topic><topic>Vibrational spectra</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Iriarte, Ana G.</creatorcontrib><creatorcontrib>Cutin, Edgardo H.</creatorcontrib><creatorcontrib>Erben, Mauricio F.</creatorcontrib><creatorcontrib>Ulic, Sonia E.</creatorcontrib><creatorcontrib>Jios, Jorge L.</creatorcontrib><creatorcontrib>Della Védova, Carlos O.</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Vibrational spectroscopy</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Iriarte, Ana G.</au><au>Cutin, Edgardo H.</au><au>Erben, Mauricio F.</au><au>Ulic, Sonia E.</au><au>Jios, Jorge L.</au><au>Della Védova, Carlos O.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Vibrational studies of N-trifluoroacetyl-phosphoramidic acid dichloride [CF 3C(O)NHP(O)Cl 2] and N-trichloroacetyl-phosphoramidic acid dichloride [CCl 3C(O)NHP(O)Cl 2]</atitle><jtitle>Vibrational spectroscopy</jtitle><date>2008-03-11</date><risdate>2008</risdate><volume>46</volume><issue>2</issue><spage>107</spage><epage>114</epage><pages>107-114</pages><issn>0924-2031</issn><eissn>1873-3697</eissn><abstract>The infrared and Raman spectra of
N-trifluoroacetyl-phosphoramidic acid dichloride [CF
3C(O)NHP(O)Cl
2] and
N-trichloroacetyl-phosphoramidic acid dichloride [CCl
3C(O)NHP(O)Cl
2] in the solid phase have been recorded and interpreted. Quantum chemical calculations were performed with
ab initio and Density Functional Theory (DFT) methods using different levels of approximation. The vibrational spectra and theoretical calculations show a dimeric form (CF
3C(O)NHP(O)Cl
2) with
C
i symmetry (C
O double bond in
anti position with respect to the P
O double bond) in agreement with reported X-ray diffraction studies. Also, a dimeric form is proposed for CCl
3C(O)NHP(O)Cl
2. A tentative assignment of the observed bands for these molecules is discussed.
1H,
13C,
19F and
31P NMR chemical shifts are reported.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.vibspec.2007.08.007</doi><tpages>8</tpages></addata></record> |
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| issn | 0924-2031 1873-3697 |
| language | eng |
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| subjects | NMR spectra Theoretical calculations Vibrational spectra |
| title | Vibrational studies of N-trifluoroacetyl-phosphoramidic acid dichloride [CF 3C(O)NHP(O)Cl 2] and N-trichloroacetyl-phosphoramidic acid dichloride [CCl 3C(O)NHP(O)Cl 2] |
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