Analysis of the Interaction Between the C20 Cage and cis-Ptcl2(NH3)2: A DFT Investigation of the Solvent Effect, Structures, Properties, and Topologies
This study investigates the interaction between C 20 and the cis -PtCl 2 (NH 3 ) 2 complex using MPW1PW91 quantum chemical calculations in gas and solution phases. Two interaction modes between C 20 and the cis -PtCl 2 (NH 3 ) 2 complex are considered: I -isomer (η 2 -C 20 ) and II -isomer (η 1 -C 2...
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| Veröffentlicht in: | Journal of structural chemistry 2018-09, Vol.59 (5), p.1044-1051 |
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| creator | Kazemi, Z. Ghiasi, R. Jamehbozorgi, S. |
| description | This study investigates the interaction between C
20
and the
cis
-PtCl
2
(NH
3
)
2
complex using MPW1PW91 quantum chemical calculations in gas and solution phases. Two interaction modes between C
20
and the
cis
-PtCl
2
(NH
3
)
2
complex are considered:
I
-isomer (η
2
-C
20
) and
II
-isomer (η
1
-C
20
). It also determines the effects of the solvent polarity on the dipole moment, electronic spatial extent (ESE), structural parameters, and frontier orbital energies of two possible isomers of the C
20
…
cis
-PtCl
2
(NH
3
)
2
complex. The bonding interaction between C
20
and the
cis
-PtCl
2
(NH
3
)
2
complex was examined through energy decomposition analysis (EDA). The metal–ligand bonds are evaluated using the percentage composition of the specific groups of frontier orbitals. The quantum theory of atoms in molecules (QTAIM) analysis is applied to assess the Pt–C bonds within the complex. Finally, the Pt–C spin-spin coupling constants are calculated using the gauge independent atomic orbital (GIAO) method. |
| doi_str_mv | 10.1134/S0022476618050050 |
| format | Article |
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20
and the
cis
-PtCl
2
(NH
3
)
2
complex using MPW1PW91 quantum chemical calculations in gas and solution phases. Two interaction modes between C
20
and the
cis
-PtCl
2
(NH
3
)
2
complex are considered:
I
-isomer (η
2
-C
20
) and
II
-isomer (η
1
-C
20
). It also determines the effects of the solvent polarity on the dipole moment, electronic spatial extent (ESE), structural parameters, and frontier orbital energies of two possible isomers of the C
20
…
cis
-PtCl
2
(NH
3
)
2
complex. The bonding interaction between C
20
and the
cis
-PtCl
2
(NH
3
)
2
complex was examined through energy decomposition analysis (EDA). The metal–ligand bonds are evaluated using the percentage composition of the specific groups of frontier orbitals. The quantum theory of atoms in molecules (QTAIM) analysis is applied to assess the Pt–C bonds within the complex. Finally, the Pt–C spin-spin coupling constants are calculated using the gauge independent atomic orbital (GIAO) method.</description><identifier>ISSN: 0022-4766</identifier><identifier>EISSN: 1573-8779</identifier><identifier>DOI: 10.1134/S0022476618050050</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Ammonia ; Atomic ; Atomic/Molecular Structure and Spectra ; Chemistry ; Chemistry and Materials Science ; Coupling (molecular) ; Dipole moments ; Inorganic Chemistry ; Isomers ; Mathematical analysis ; Molecular ; Optical and Plasma Physics ; Organic chemistry ; Physical Chemistry ; Polarity ; Quantum chemistry ; Quantum theory ; Solid State Physics ; Solvent effect ; Solvents ; Spatial analysis ; Spin-spin coupling</subject><ispartof>Journal of structural chemistry, 2018-09, Vol.59 (5), p.1044-1051</ispartof><rights>Pleiades Publishing, Ltd. 2018</rights><rights>Copyright Springer Science & Business Media 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c2310-fa3fbf8004eac2962e648f7f0f87bf2688cbe1f5bcbfb5c27c03ce042a4f398a3</citedby><cites>FETCH-LOGICAL-c2310-fa3fbf8004eac2962e648f7f0f87bf2688cbe1f5bcbfb5c27c03ce042a4f398a3</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/S0022476618050050$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S0022476618050050$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,778,782,27907,27908,41471,42540,51302</link.rule.ids></links><search><creatorcontrib>Kazemi, Z.</creatorcontrib><creatorcontrib>Ghiasi, R.</creatorcontrib><creatorcontrib>Jamehbozorgi, S.</creatorcontrib><title>Analysis of the Interaction Between the C20 Cage and cis-Ptcl2(NH3)2: A DFT Investigation of the Solvent Effect, Structures, Properties, and Topologies</title><title>Journal of structural chemistry</title><addtitle>J Struct Chem</addtitle><description>This study investigates the interaction between C
20
and the
cis
-PtCl
2
(NH
3
)
2
complex using MPW1PW91 quantum chemical calculations in gas and solution phases. Two interaction modes between C
20
and the
cis
-PtCl
2
(NH
3
)
2
complex are considered:
I
-isomer (η
2
-C
20
) and
II
-isomer (η
1
-C
20
). It also determines the effects of the solvent polarity on the dipole moment, electronic spatial extent (ESE), structural parameters, and frontier orbital energies of two possible isomers of the C
20
…
cis
-PtCl
2
(NH
3
)
2
complex. The bonding interaction between C
20
and the
cis
-PtCl
2
(NH
3
)
2
complex was examined through energy decomposition analysis (EDA). The metal–ligand bonds are evaluated using the percentage composition of the specific groups of frontier orbitals. The quantum theory of atoms in molecules (QTAIM) analysis is applied to assess the Pt–C bonds within the complex. Finally, the Pt–C spin-spin coupling constants are calculated using the gauge independent atomic orbital (GIAO) method.</description><subject>Ammonia</subject><subject>Atomic</subject><subject>Atomic/Molecular Structure and Spectra</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Coupling (molecular)</subject><subject>Dipole moments</subject><subject>Inorganic Chemistry</subject><subject>Isomers</subject><subject>Mathematical analysis</subject><subject>Molecular</subject><subject>Optical and Plasma Physics</subject><subject>Organic chemistry</subject><subject>Physical Chemistry</subject><subject>Polarity</subject><subject>Quantum chemistry</subject><subject>Quantum theory</subject><subject>Solid State Physics</subject><subject>Solvent effect</subject><subject>Solvents</subject><subject>Spatial analysis</subject><subject>Spin-spin coupling</subject><issn>0022-4766</issn><issn>1573-8779</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp1kF9LwzAUxYMoOKcfwLeALwqr5k_Xpr7NubnB0MHmc0njzeyozUyyyT6JX9d0G_ggQiC5Oed3uByELim5pZTHdzNCGIvTJKGCdEk4R6hFuymPRJpmx6jVyFGjn6Iz55aEkExkSQt992pZbV3psNHYvwMe1x6sVL40NX4A_wVQ7_77jOC-XACW9RtWpYumXlXs-nnEb9g97uHH4TywG3C-XMgdfQicmWoDtccDrUH5Dp55u1Z-bcF18NSaFVhfNu8md25WpjKLMJ-jEy0rBxeHu41eh4N5fxRNXp7G_d4kUoxTEmnJdaEFITFIxbKEQRILnWqiRVpolgihCqC6W6hCF13FUkW4AhIzGWueCcnb6Gqfu7Lmcx22z5dmbUMnLmeUZ6HaJGXBRfcuZY1zFnS-suWHtNuckrzpP__Tf2DYnnHBWy_A_ib_D_0AY9iGpw</recordid><startdate>20180901</startdate><enddate>20180901</enddate><creator>Kazemi, Z.</creator><creator>Ghiasi, R.</creator><creator>Jamehbozorgi, S.</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20180901</creationdate><title>Analysis of the Interaction Between the C20 Cage and cis-Ptcl2(NH3)2: A DFT Investigation of the Solvent Effect, Structures, Properties, and Topologies</title><author>Kazemi, Z. ; Ghiasi, R. ; Jamehbozorgi, S.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c2310-fa3fbf8004eac2962e648f7f0f87bf2688cbe1f5bcbfb5c27c03ce042a4f398a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Ammonia</topic><topic>Atomic</topic><topic>Atomic/Molecular Structure and Spectra</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Coupling (molecular)</topic><topic>Dipole moments</topic><topic>Inorganic Chemistry</topic><topic>Isomers</topic><topic>Mathematical analysis</topic><topic>Molecular</topic><topic>Optical and Plasma Physics</topic><topic>Organic chemistry</topic><topic>Physical Chemistry</topic><topic>Polarity</topic><topic>Quantum chemistry</topic><topic>Quantum theory</topic><topic>Solid State Physics</topic><topic>Solvent effect</topic><topic>Solvents</topic><topic>Spatial analysis</topic><topic>Spin-spin coupling</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kazemi, Z.</creatorcontrib><creatorcontrib>Ghiasi, R.</creatorcontrib><creatorcontrib>Jamehbozorgi, S.</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of structural chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kazemi, Z.</au><au>Ghiasi, R.</au><au>Jamehbozorgi, S.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Analysis of the Interaction Between the C20 Cage and cis-Ptcl2(NH3)2: A DFT Investigation of the Solvent Effect, Structures, Properties, and Topologies</atitle><jtitle>Journal of structural chemistry</jtitle><stitle>J Struct Chem</stitle><date>2018-09-01</date><risdate>2018</risdate><volume>59</volume><issue>5</issue><spage>1044</spage><epage>1051</epage><pages>1044-1051</pages><issn>0022-4766</issn><eissn>1573-8779</eissn><abstract>This study investigates the interaction between C
20
and the
cis
-PtCl
2
(NH
3
)
2
complex using MPW1PW91 quantum chemical calculations in gas and solution phases. Two interaction modes between C
20
and the
cis
-PtCl
2
(NH
3
)
2
complex are considered:
I
-isomer (η
2
-C
20
) and
II
-isomer (η
1
-C
20
). It also determines the effects of the solvent polarity on the dipole moment, electronic spatial extent (ESE), structural parameters, and frontier orbital energies of two possible isomers of the C
20
…
cis
-PtCl
2
(NH
3
)
2
complex. The bonding interaction between C
20
and the
cis
-PtCl
2
(NH
3
)
2
complex was examined through energy decomposition analysis (EDA). The metal–ligand bonds are evaluated using the percentage composition of the specific groups of frontier orbitals. The quantum theory of atoms in molecules (QTAIM) analysis is applied to assess the Pt–C bonds within the complex. Finally, the Pt–C spin-spin coupling constants are calculated using the gauge independent atomic orbital (GIAO) method.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S0022476618050050</doi><tpages>8</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0022-4766 |
| ispartof | Journal of structural chemistry, 2018-09, Vol.59 (5), p.1044-1051 |
| issn | 0022-4766 1573-8779 |
| language | eng |
| recordid | cdi_proquest_journals_2139134672 |
| source | Springer Nature - Complete Springer Journals |
| subjects | Ammonia Atomic Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Coupling (molecular) Dipole moments Inorganic Chemistry Isomers Mathematical analysis Molecular Optical and Plasma Physics Organic chemistry Physical Chemistry Polarity Quantum chemistry Quantum theory Solid State Physics Solvent effect Solvents Spatial analysis Spin-spin coupling |
| title | Analysis of the Interaction Between the C20 Cage and cis-Ptcl2(NH3)2: A DFT Investigation of the Solvent Effect, Structures, Properties, and Topologies |
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