The ditetrel bond: noncovalent bond between neutral tetrel atoms
The ability of a tetrel atom to serve in the capacity of electron donor in a σ-hole noncovalent bond is tested by quantum calculations. The donor molecule TMH 3 contains a metal atom M on a tetravalent tetrel (T) atom, with M = Li, Na, K so as to generate a partial negative charged region on T. The...
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description | The ability of a tetrel atom to serve in the capacity of electron donor in a σ-hole noncovalent bond is tested by quantum calculations. The donor molecule TMH
3
contains a metal atom M on a tetravalent tetrel (T) atom, with M = Li, Na, K so as to generate a partial negative charged region on T. The F atom of the Lewis acid H
3
FT molecule facilitates the formation of a positive σ-hole on the acid T atom. The CLiH
3
Lewis base engages in the strongest T T tetrel bonds (TBs), with interaction energies as high as 10 kcal mol
−1
. The larger T atoms, whether Si, Ge, or Sn, form weaker TBs, with little dependence on their identity within this subgroup. In contrast, there is a strong dependence of the interaction energy on the size of the acidic tetrel atom, growing quickly in the order C < Si < Ge < Sn < Pb. The interaction energies correlate closely with (i) the total charge transferred, (ii) the stretch of the covalent T-F bond and (iii) the product of the extrema on the electrostatic potentials. The charge being transferred originates in the four covalent bonds of the Lewis base molecule. The systems bear striking resemblance to dihydrogen bonds where two H atoms of opposite charge attract one another.
The ability of a tetrel atom to serve in the capacity of electron donor in a σ-hole noncovalent bond is tested by quantum calculations. |
doi_str_mv | 10.1039/d0cp03068f |
format | Article |
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3
contains a metal atom M on a tetravalent tetrel (T) atom, with M = Li, Na, K so as to generate a partial negative charged region on T. The F atom of the Lewis acid H
3
FT molecule facilitates the formation of a positive σ-hole on the acid T atom. The CLiH
3
Lewis base engages in the strongest T T tetrel bonds (TBs), with interaction energies as high as 10 kcal mol
−1
. The larger T atoms, whether Si, Ge, or Sn, form weaker TBs, with little dependence on their identity within this subgroup. In contrast, there is a strong dependence of the interaction energy on the size of the acidic tetrel atom, growing quickly in the order C < Si < Ge < Sn < Pb. The interaction energies correlate closely with (i) the total charge transferred, (ii) the stretch of the covalent T-F bond and (iii) the product of the extrema on the electrostatic potentials. The charge being transferred originates in the four covalent bonds of the Lewis base molecule. The systems bear striking resemblance to dihydrogen bonds where two H atoms of opposite charge attract one another.
The ability of a tetrel atom to serve in the capacity of electron donor in a σ-hole noncovalent bond is tested by quantum calculations.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d0cp03068f</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Bonding strength ; Charge transfer ; Chemical bonds ; Covalent bonds ; Dependence ; Germanium ; Lead ; Lewis acid ; Lewis base ; Silicon ; Subgroups ; Tin</subject><ispartof>Physical chemistry chemical physics : PCCP, 2020-08, Vol.22 (29), p.1666-16614</ispartof><rights>Copyright Royal Society of Chemistry 2020</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c377t-61c6e382522eb0fd7da9cb24652e872f59c4c7b16c849aff892a14bb7793113f3</citedby><cites>FETCH-LOGICAL-c377t-61c6e382522eb0fd7da9cb24652e872f59c4c7b16c849aff892a14bb7793113f3</cites><orcidid>0000-0003-0793-0369</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,27905,27906</link.rule.ids></links><search><creatorcontrib>Scheiner, Steve</creatorcontrib><title>The ditetrel bond: noncovalent bond between neutral tetrel atoms</title><title>Physical chemistry chemical physics : PCCP</title><description>The ability of a tetrel atom to serve in the capacity of electron donor in a σ-hole noncovalent bond is tested by quantum calculations. The donor molecule TMH
3
contains a metal atom M on a tetravalent tetrel (T) atom, with M = Li, Na, K so as to generate a partial negative charged region on T. The F atom of the Lewis acid H
3
FT molecule facilitates the formation of a positive σ-hole on the acid T atom. The CLiH
3
Lewis base engages in the strongest T T tetrel bonds (TBs), with interaction energies as high as 10 kcal mol
−1
. The larger T atoms, whether Si, Ge, or Sn, form weaker TBs, with little dependence on their identity within this subgroup. In contrast, there is a strong dependence of the interaction energy on the size of the acidic tetrel atom, growing quickly in the order C < Si < Ge < Sn < Pb. The interaction energies correlate closely with (i) the total charge transferred, (ii) the stretch of the covalent T-F bond and (iii) the product of the extrema on the electrostatic potentials. The charge being transferred originates in the four covalent bonds of the Lewis base molecule. The systems bear striking resemblance to dihydrogen bonds where two H atoms of opposite charge attract one another.
The ability of a tetrel atom to serve in the capacity of electron donor in a σ-hole noncovalent bond is tested by quantum calculations.</description><subject>Bonding strength</subject><subject>Charge transfer</subject><subject>Chemical bonds</subject><subject>Covalent bonds</subject><subject>Dependence</subject><subject>Germanium</subject><subject>Lead</subject><subject>Lewis acid</subject><subject>Lewis base</subject><subject>Silicon</subject><subject>Subgroups</subject><subject>Tin</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp90MtLAzEQBvBFFKzVi3dhxYsIq3ltHp6UalUo6KGel2x2gi3bpCZZxf_e7QMFD55mGH4MH1-WHWN0iRFVVw0yS0QRl3YnG2DGaaGQZLs_u-D72UGMc4QQLjEdZDfTN8ibWYIUoM1r75rr3Hln_IduwaX1Ja8hfQK43EGXgm7zrdbJL-Jhtmd1G-FoO4fZ6_h-OnosJs8PT6PbSWGoEKng2HCgkpSEQI1sIxqtTE0YLwlIQWypDDOixtxIprS1UhGNWV0LoSjG1NJhdr75uwz-vYOYqsUsGmhb7cB3sSKMMKREiVhPz_7Que-C69OtlESyFJz06mKjTPAxBrDVMswWOnxVGFWrMqs7NHpZlznu8ekGh2h-3G_Z1bJZJTz5z9Bv1bJ6-Q</recordid><startdate>20200807</startdate><enddate>20200807</enddate><creator>Scheiner, Steve</creator><general>Royal Society of Chemistry</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><scope>7X8</scope><orcidid>https://orcid.org/0000-0003-0793-0369</orcidid></search><sort><creationdate>20200807</creationdate><title>The ditetrel bond: noncovalent bond between neutral tetrel atoms</title><author>Scheiner, Steve</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c377t-61c6e382522eb0fd7da9cb24652e872f59c4c7b16c849aff892a14bb7793113f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Bonding strength</topic><topic>Charge transfer</topic><topic>Chemical bonds</topic><topic>Covalent bonds</topic><topic>Dependence</topic><topic>Germanium</topic><topic>Lead</topic><topic>Lewis acid</topic><topic>Lewis base</topic><topic>Silicon</topic><topic>Subgroups</topic><topic>Tin</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Scheiner, Steve</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><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Scheiner, Steve</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The ditetrel bond: noncovalent bond between neutral tetrel atoms</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><date>2020-08-07</date><risdate>2020</risdate><volume>22</volume><issue>29</issue><spage>1666</spage><epage>16614</epage><pages>1666-16614</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>The ability of a tetrel atom to serve in the capacity of electron donor in a σ-hole noncovalent bond is tested by quantum calculations. The donor molecule TMH
3
contains a metal atom M on a tetravalent tetrel (T) atom, with M = Li, Na, K so as to generate a partial negative charged region on T. The F atom of the Lewis acid H
3
FT molecule facilitates the formation of a positive σ-hole on the acid T atom. The CLiH
3
Lewis base engages in the strongest T T tetrel bonds (TBs), with interaction energies as high as 10 kcal mol
−1
. The larger T atoms, whether Si, Ge, or Sn, form weaker TBs, with little dependence on their identity within this subgroup. In contrast, there is a strong dependence of the interaction energy on the size of the acidic tetrel atom, growing quickly in the order C < Si < Ge < Sn < Pb. The interaction energies correlate closely with (i) the total charge transferred, (ii) the stretch of the covalent T-F bond and (iii) the product of the extrema on the electrostatic potentials. The charge being transferred originates in the four covalent bonds of the Lewis base molecule. The systems bear striking resemblance to dihydrogen bonds where two H atoms of opposite charge attract one another.
The ability of a tetrel atom to serve in the capacity of electron donor in a σ-hole noncovalent bond is tested by quantum calculations.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/d0cp03068f</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0003-0793-0369</orcidid></addata></record> |
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issn | 1463-9076 1463-9084 |
language | eng |
recordid | cdi_proquest_journals_2428085762 |
source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
subjects | Bonding strength Charge transfer Chemical bonds Covalent bonds Dependence Germanium Lead Lewis acid Lewis base Silicon Subgroups Tin |
title | The ditetrel bond: noncovalent bond between neutral tetrel atoms |
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