Exploring the Origin of the Anomeric Effects in 2,3-Dihalo-1,4-Diphosphinane-1,4-Diium
To explore the origin of the anomeric relationships, we assessed the roles and contributions of the effective factors on the conformational properties in two types of 2,3-dihalo-1,4-diphosphinane-1,4-diium (halogens are: F, Cl and Br), compounds 1 – 3 , respectively, by means of the B3LYP, M06-2X, a...
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| Veröffentlicht in: | Russian Journal of Physical Chemistry A 2022-11, Vol.96 (11), p.2459-2465 |
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| creator | Faramarzi, Malihe Sadat Shabani, Mohsen Fazaeli, Reza |
| description | To explore the origin of the anomeric relationships, we assessed the roles and contributions of the effective factors on the conformational properties in two types of 2,3-dihalo-1,4-diphosphinane-1,4-diium (halogens are: F, Cl and Br), compounds
1
–
3
, respectively, by means of the B3LYP, M06-2X, and LC-ωPBE methods and NBO interpretations. The results showed that the axial–axial conformations of compounds
1
–
3
are more stable than their corresponding equatorial–equatorial conformations. The NBO analysis showed that the hyperconjugative exo anomeric effects (HCAE-
exo
-SE) is in favor of compound
1
to
3
. The calculated dipole moment (μ) values for axial–axial conformations of compounds
1
–
3
are lower than their corresponding equatorial–equatorial conformations. The Pauli exchange type repulsions (PETR) are in favors of the axial–axial conformations, revealing that the anomeric relationships in compounds
1
–
3
have also the Pauli exchange-type repulsions origin. |
| doi_str_mv | 10.1134/S0036024422110188 |
| format | Article |
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1
–
3
, respectively, by means of the B3LYP, M06-2X, and LC-ωPBE methods and NBO interpretations. The results showed that the axial–axial conformations of compounds
1
–
3
are more stable than their corresponding equatorial–equatorial conformations. The NBO analysis showed that the hyperconjugative exo anomeric effects (HCAE-
exo
-SE) is in favor of compound
1
to
3
. The calculated dipole moment (μ) values for axial–axial conformations of compounds
1
–
3
are lower than their corresponding equatorial–equatorial conformations. The Pauli exchange type repulsions (PETR) are in favors of the axial–axial conformations, revealing that the anomeric relationships in compounds
1
–
3
have also the Pauli exchange-type repulsions origin.</description><identifier>ISSN: 0036-0244</identifier><identifier>EISSN: 1531-863X</identifier><identifier>DOI: 10.1134/S0036024422110188</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Chemistry ; Chemistry and Materials Science ; Dipole moments ; Halogens ; Physical Chemistry ; Structure of Matter and Quantum Chemistry</subject><ispartof>Russian Journal of Physical Chemistry A, 2022-11, Vol.96 (11), p.2459-2465</ispartof><rights>Pleiades Publishing, Ltd. 2022. ISSN 0036-0244, Russian Journal of Physical Chemistry A, 2022, Vol. 96, No. 11, pp. 2459–2465. © Pleiades Publishing, Ltd., 2022.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c198t-56cdd0e4fa98c27e3c5929dffa4a8d07adc08da79faf2e7c6fc92065a04fe4273</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S0036024422110188$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S0036024422110188$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27903,27904,41467,42536,51297</link.rule.ids></links><search><creatorcontrib>Faramarzi, Malihe Sadat</creatorcontrib><creatorcontrib>Shabani, Mohsen</creatorcontrib><creatorcontrib>Fazaeli, Reza</creatorcontrib><title>Exploring the Origin of the Anomeric Effects in 2,3-Dihalo-1,4-Diphosphinane-1,4-Diium</title><title>Russian Journal of Physical Chemistry A</title><addtitle>Russ. J. Phys. Chem</addtitle><description>To explore the origin of the anomeric relationships, we assessed the roles and contributions of the effective factors on the conformational properties in two types of 2,3-dihalo-1,4-diphosphinane-1,4-diium (halogens are: F, Cl and Br), compounds
1
–
3
, respectively, by means of the B3LYP, M06-2X, and LC-ωPBE methods and NBO interpretations. The results showed that the axial–axial conformations of compounds
1
–
3
are more stable than their corresponding equatorial–equatorial conformations. The NBO analysis showed that the hyperconjugative exo anomeric effects (HCAE-
exo
-SE) is in favor of compound
1
to
3
. The calculated dipole moment (μ) values for axial–axial conformations of compounds
1
–
3
are lower than their corresponding equatorial–equatorial conformations. The Pauli exchange type repulsions (PETR) are in favors of the axial–axial conformations, revealing that the anomeric relationships in compounds
1
–
3
have also the Pauli exchange-type repulsions origin.</description><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Dipole moments</subject><subject>Halogens</subject><subject>Physical Chemistry</subject><subject>Structure of Matter and Quantum Chemistry</subject><issn>0036-0244</issn><issn>1531-863X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp1kF1LwzAUhoMoOKc_wLuCt4vmJGmbXI7ZqTDYhR94V0KarBlbU5MW9N_buoEX4tX5eM77HngRugZyC8D43TMhLCOUc0oBCAhxgiaQMsAiY--naDJiPPJzdBHjlhDOOfAJeis-250PrtkkXW2SdXAb1yTe_kzzxu9NcDoprDW6i8mA6Izhe1ernccw40Pb1j62tWtUY44b1-8v0ZlVu2iujnWKXpfFy-IRr9YPT4v5CmuQosNppquKGG6VFJrmhulUUllZq7gSFclVpYmoVC6tstTkOrNaUpKlinBrOM3ZFN0cfNvgP3oTu3Lr-9AML8uB0jRlXMjhCg5XOvgYg7FlG9xeha8SSDnGV_6Jb9DQgya2Yzom_Dr_L_oGsN9vng</recordid><startdate>20221101</startdate><enddate>20221101</enddate><creator>Faramarzi, Malihe Sadat</creator><creator>Shabani, Mohsen</creator><creator>Fazaeli, Reza</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20221101</creationdate><title>Exploring the Origin of the Anomeric Effects in 2,3-Dihalo-1,4-Diphosphinane-1,4-Diium</title><author>Faramarzi, Malihe Sadat ; Shabani, Mohsen ; Fazaeli, Reza</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c198t-56cdd0e4fa98c27e3c5929dffa4a8d07adc08da79faf2e7c6fc92065a04fe4273</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Dipole moments</topic><topic>Halogens</topic><topic>Physical Chemistry</topic><topic>Structure of Matter and Quantum Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Faramarzi, Malihe Sadat</creatorcontrib><creatorcontrib>Shabani, Mohsen</creatorcontrib><creatorcontrib>Fazaeli, Reza</creatorcontrib><collection>CrossRef</collection><jtitle>Russian Journal of Physical Chemistry A</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Faramarzi, Malihe Sadat</au><au>Shabani, Mohsen</au><au>Fazaeli, Reza</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Exploring the Origin of the Anomeric Effects in 2,3-Dihalo-1,4-Diphosphinane-1,4-Diium</atitle><jtitle>Russian Journal of Physical Chemistry A</jtitle><stitle>Russ. J. Phys. Chem</stitle><date>2022-11-01</date><risdate>2022</risdate><volume>96</volume><issue>11</issue><spage>2459</spage><epage>2465</epage><pages>2459-2465</pages><issn>0036-0244</issn><eissn>1531-863X</eissn><abstract>To explore the origin of the anomeric relationships, we assessed the roles and contributions of the effective factors on the conformational properties in two types of 2,3-dihalo-1,4-diphosphinane-1,4-diium (halogens are: F, Cl and Br), compounds
1
–
3
, respectively, by means of the B3LYP, M06-2X, and LC-ωPBE methods and NBO interpretations. The results showed that the axial–axial conformations of compounds
1
–
3
are more stable than their corresponding equatorial–equatorial conformations. The NBO analysis showed that the hyperconjugative exo anomeric effects (HCAE-
exo
-SE) is in favor of compound
1
to
3
. The calculated dipole moment (μ) values for axial–axial conformations of compounds
1
–
3
are lower than their corresponding equatorial–equatorial conformations. The Pauli exchange type repulsions (PETR) are in favors of the axial–axial conformations, revealing that the anomeric relationships in compounds
1
–
3
have also the Pauli exchange-type repulsions origin.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S0036024422110188</doi><tpages>7</tpages></addata></record> |
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| source | Springer Nature - Complete Springer Journals |
| subjects | Chemistry Chemistry and Materials Science Dipole moments Halogens Physical Chemistry Structure of Matter and Quantum Chemistry |
| title | Exploring the Origin of the Anomeric Effects in 2,3-Dihalo-1,4-Diphosphinane-1,4-Diium |
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