{"id":1183,"date":"2009-12-01T10:58:43","date_gmt":"2009-12-01T09:58:43","guid":{"rendered":"http:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1183"},"modified":"2009-12-01T11:59:08","modified_gmt":"2009-12-01T10:59:08","slug":"multi-centre-bonding-in-the-grignard-reagent","status":"publish","type":"post","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1183","title":{"rendered":"Multi-centre bonding in  the Grignard Reagent"},"content":{"rendered":"<div class=\"kcite-section\" kcite-section-id=\"1183\">\n<p>The <a href=\"http:\/\/en.wikipedia.org\/wiki\/Grignard_reaction\" target=\"_blank\">Grignard reaction<\/a> is encountered early on in most chemistry courses, and most labs include the preparation of this reagent, typically by the following reaction:<\/p>\n<p>2PhBr + 2Mg \u2192 2PhMgBr\u00a0\u2194 MgBr<sub>2<\/sub> + Ph<sub>2<\/sub>Mg<\/p>\n<p>The reagent itself exists as part of an equilibrium, named after <a href=\"http:\/\/en.wikipedia.org\/wiki\/Schlenk_equilibrium\" target=\"_blank\">Schlenk<\/a>, in which a significant concentration of a dialkyl or diarylmagnesium species is formed. The topic of this blog entry is to analyse the structure and bonding in this latter species.<\/p>\n<p>First, the structure is shown below (for 2,6-diethylphenyl magnesium). This reveals a dimeric structure with a four membered ring core, comprising two \u00a0Mg atoms \u00a0connected by two bridging \u00a0aryl groups.<\/p>\n<p><div id=\"attachment_1186\" style=\"width: 293px\" class=\"wp-caption aligncenter\"><img loading=\"lazy\" decoding=\"async\" aria-describedby=\"caption-attachment-1186\" class=\"size-full wp-image-1186\" title=\"udaqiz\" onclick=\"jmolInitialize('..\/Jmol\/');jmolSetAppletColor('yellow');jmolApplet([450,450],'load wp-content\/uploads\/2009\/12\/UDAQIZ.cif;zoom 120;');\" src=\"http:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2009\/12\/udaqiz.jpg\" alt=\"The crystal structure of a di-aryl magnesium. Click to view 3D\" width=\"283\" height=\"262\" \/><p id=\"caption-attachment-1186\" class=\"wp-caption-text\">The crystal structure of a di-aryl magnesium. Click to view 3D<\/p><\/div>The question to be addressed here is the nature of the aryl groups. Put simply, it seems as if their bridging role means that one of the six carbons involved in the benzene ring has become sp<sup>3<\/sup> hybridized. This would in turn mean that the cyclic conjugation of the benzene ring is interrupted, and a species akin to the Wheland intermediate  is formed in which the aromaticity of two of the benzene rings is no longer sustained.  This situation could be depicted thus;<\/p>\n<div id=\"attachment_1191\" style=\"width: 178px\" class=\"wp-caption aligncenter\"><img loading=\"lazy\" decoding=\"async\" aria-describedby=\"caption-attachment-1191\" class=\"size-full wp-image-1191\" title=\"Ph2Mg\" src=\"http:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2009\/12\/Ph2Mg.jpg\" alt=\"A Simple bonding representation in  Ph2Mg dimer\" width=\"168\" height=\"228\" \/><p id=\"caption-attachment-1191\" class=\"wp-caption-text\">A Simple bonding representation in  Ph2Mg dimer<\/p><\/div>\n<p>Is this really the best way of depicting the bonding in this species?  A more subtle analysis of the bonding can be achieved using a technique known as ELF (involving analysis of the  electron localization function).  This reveals bonds as so-called synaptic basins, which come in two varieties;  disynaptic basins corresponding to two-centre bonds, and trisynaptic basins which reveal three-centre bonds (there is also a monosynaptic basin which corresponds to electron lone pairs).  Such an  ELF analysis (based on a  B3LYP\/6-311G(d,p) computed wavefunction for Ph<sub>2<\/sub>Mg dimer) is shown below;<\/p>\n<p><div id=\"attachment_1194\" style=\"width: 448px\" class=\"wp-caption aligncenter\"><img loading=\"lazy\" decoding=\"async\" aria-describedby=\"caption-attachment-1194\" class=\"size-full wp-image-1194\" title=\"ph2mg-elf\" onclick=\"jmolInitialize('..\/Jmol\/');jmolSetAppletColor('yellow');jmolApplet([450,450],'load wp-content\/uploads\/2009\/12\/Ph2Mg-elf.mol;zoom 120;spin 3;set fontscaling TRUE; font label 14;select atomno=47;color orange;label %A 2.48;select atomno=48;color red;label %A 2.7;');\" src=\"http:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2009\/12\/ph2mg-elf.jpg\" alt=\"ELF analysis of the bonding in Ph2Mg dimer\" width=\"438\" height=\"289\" \/><p id=\"caption-attachment-1194\" class=\"wp-caption-text\">ELF analysis of the bonding in Ph2Mg dimer. Click for  3D model<\/p><\/div>The small purple dots represent synaptic basins. Several of these are circled. The \u00a0ones circled in orange are conventional disynaptic forms, and the basins can be integrated to to 2.48 electrons each. The red basin however is clearly revealed as a trisynaptic form (covering both metal centres and the carbon) and integrating to \u00a02.7 electrons. The \u00a0three basins surrounding each Mg atom integrate to 7.91 electrons, which reveal the metal to have a conventional octet of electrons in its valence shell. The bonding in the central region could therefore be described as comprising two <em><strong>three-centre-three-electron<\/strong><\/em> bonds. The key aspect of this is that the two bridging phenyl groups do not break their aromaticity, ie all <strong>four<\/strong> phenyl\/aryl groups largely retain their aromaticity! Thus the disynaptic basins for \u00a0the <em>normal <\/em>non-bridging\u00a0phenyl group and \u00a0circled in green integrates to 2.6 electrons and the blue to 2.8 (an ideal aromatic bond would of course integrate to 3.0 electrons), whereas the equivalent basins for the bridging phenyl (brown and purple, 2.5 and \u00a02.8) are virtually the same.<\/p>\n<p>It is interesting how a veritable mainstay of most taught chemistry courses, the Grignard reagent, \u00a0can have such subtle aspects of the bonding surrounding both the metal atom and the aromatic groups, and how rarely this bonding is actually dissected in most text books.<\/p>\n<!-- kcite active, but no citations found -->\n<\/div> <!-- kcite-section 1183 -->","protected":false},"excerpt":{"rendered":"<p>The Grignard reaction is encountered early on in most chemistry courses, and most labs include the preparation of this reagent, typically by the following reaction: 2PhBr + 2Mg \u2192 2PhMgBr\u00a0\u2194 MgBr2 + Ph2Mg The reagent itself exists as part of an equilibrium, named after Schlenk, in which a significant concentration of a dialkyl or diarylmagnesium [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_jetpack_newsletter_access":"","_jetpack_dont_email_post_to_subs":false,"_jetpack_newsletter_tier_id":0,"_jetpack_memberships_contains_paywalled_content":false,"_jetpack_feature_clip_id":0,"_jetpack_memberships_contains_paid_content":false,"activitypub_content_warning":"","activitypub_content_visibility":"","activitypub_max_image_attachments":5,"activitypub_interaction_policy_quote":"anyone","activitypub_status":"","footnotes":"","jetpack_publicize_message":"","jetpack_publicize_feature_enabled":true,"jetpack_social_post_already_shared":false,"jetpack_social_options":{"image_generator_settings":{"template":"highway","default_image_id":0,"font":"","enabled":false},"version":2},"jetpack_post_was_ever_published":false},"categories":[7,4],"tags":[2649,2648,157,159,158,160],"ppma_author":[2661],"class_list":["post-1183","post","type-post","status-publish","format-standard","hentry","category-hypervalency","category-interesting-chemistry","tag-hypervalency","tag-interesting-chemistry","tag-metal","tag-metal-atom","tag-metal-centres","tag-mg-atom"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.8 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Multi-centre bonding in the Grignard Reagent - Henry Rzepa&#039;s Blog<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1183\" \/>\n<meta property=\"og:locale\" content=\"en_GB\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Multi-centre bonding in the Grignard Reagent - Henry Rzepa&#039;s Blog\" \/>\n<meta property=\"og:description\" content=\"The Grignard reaction is encountered early on in most chemistry courses, and most labs include the preparation of this reagent, typically by the following reaction: 2PhBr + 2Mg \u2192 2PhMgBr\u00a0\u2194 MgBr2 + Ph2Mg The reagent itself exists as part of an equilibrium, named after Schlenk, in which a significant concentration of a dialkyl or diarylmagnesium [&hellip;]\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1183\" \/>\n<meta property=\"og:site_name\" content=\"Henry Rzepa&#039;s Blog\" \/>\n<meta property=\"article:published_time\" content=\"2009-12-01T09:58:43+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2009-12-01T10:59:08+00:00\" \/>\n<meta property=\"og:image\" content=\"http:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2009\/12\/udaqiz.jpg\" \/>\n<meta name=\"author\" content=\"Henry Rzepa\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"Henry Rzepa\" \/>\n\t<meta name=\"twitter:label2\" content=\"Estimated reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"3 minutes\" \/>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"Multi-centre bonding in the Grignard Reagent - 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Something new about diphenyl magnesium?","author":"Henry Rzepa","date":"April 17, 2014","format":false,"excerpt":"I have just noticed unexpected links between two old posts, one about benzene, one about diphenyl magnesium\u00a0and\u00a0a link to August Kekul\u00e9.\u2020 The post about benzene dealt with the apparently simple issue of why all the C-C bonds are of equal length. The answer, in brief is purely because of the\u2026","rel":"","context":"In &quot;Interesting chemistry&quot;","block_context":{"text":"Interesting chemistry","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=4"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":8216,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=8216","url_meta":{"origin":1183,"position":1},"title":"Secrets revealed for conjugate addition to cyclohexenone using a Cu-alkyl reagent.","author":"Henry Rzepa","date":"November 4, 2012","format":false,"excerpt":"The text books say that cyclohexenone A will react with a Grignard reagent by delivery of an alkyl (anion) to the carbon of the carbonyl (1,2-addition) but if dimethyl lithium cuprate is used, a conjugate 1,4-addition proceeds, to give the product B shown below. The standard explanation is that the\u2026","rel":"","context":"In \"metal\"","block_context":{"text":"metal","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?tag=metal"},"img":{"alt_text":"","src":"https:\/\/i0.wp.com\/www.ch.imperial.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2012\/11\/4.jpg?resize=350%2C200","width":350,"height":200},"classes":[]},{"id":11597,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=11597","url_meta":{"origin":1183,"position":2},"title":"The subtle effect of dispersion forces on the shapes of molecules:  benzyl magnesium bromide.","author":"Henry Rzepa","date":"November 10, 2013","format":false,"excerpt":"In the previous post I mentioned in passing the Grignard reagent benzyl magnesium bromide as having tetrahedral coordination at Mg. But I have now noticed, largely through spotting Steve Bachrach's post on \"Acene dimers \u2013 open or closed?\" another geometric effect perhaps worthy of note, certainly one not always noted\u2026","rel":"","context":"In &quot;Interesting chemistry&quot;","block_context":{"text":"Interesting chemistry","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=4"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":11538,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=11538","url_meta":{"origin":1183,"position":3},"title":"Multiple personalities of  Magnesium.","author":"Henry Rzepa","date":"November 5, 2013","format":false,"excerpt":"The following is a short question in a problem sheet associated with introductory organic chemistry. Q: \"Show curly arrows for the formation of the product of the following reaction, together with a Lewis representation of that product: Et2O + MgBr2\". A:\u00a0Et2O+-Mg-Br2 (a product by the way that is known as\u2026","rel":"","context":"In &quot;Interesting chemistry&quot;","block_context":{"text":"Interesting chemistry","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=4"},"img":{"alt_text":"Click for  3D","src":"https:\/\/i0.wp.com\/www.ch.imperial.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2013\/11\/TOQKIT.jpg?resize=350%2C200","width":350,"height":200},"classes":[]},{"id":9778,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=9778","url_meta":{"origin":1183,"position":4},"title":"Lithiation of heteroaromatic rings: analogy to electrophilic substitution?","author":"Henry Rzepa","date":"March 16, 2013","format":false,"excerpt":"Functionalisation of a (hetero)aromatic ring by selectively (directedly) removing protons using the metal lithium is a relative mechanistic newcomer, compared to the pantheon of knowledge on\u00a0aromatic electrophilic substitution. Investigating the mechanism using quantum calculations poses some interesting challenges, ones I have not previously discussed on this blog. My model will\u2026","rel":"","context":"In &quot;Hypervalency&quot;","block_context":{"text":"Hypervalency","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=7"},"img":{"alt_text":"SUHBEC. 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With this size of molecule, the proverbial\u2026","rel":"","context":"In &quot;Hypervalency&quot;","block_context":{"text":"Hypervalency","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=7"},"img":{"alt_text":"A compound with a CS triple bond","src":"https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2009\/12\/CSCC.jpg?resize=350%2C200","width":350,"height":200},"classes":[]}],"jetpack_likes_enabled":false,"authors":[{"term_id":2661,"user_id":1,"is_guest":0,"slug":"admin","display_name":"Henry Rzepa","avatar_url":"https:\/\/secure.gravatar.com\/avatar\/897b6740f7f599bca7942cdf7d7914af5988937ae0e3869ab09aebb87f26a731?s=96&d=blank&r=g","author_category":"1","first_name":"Henry","last_name":"Rzepa","user_url":"https:\/\/orcid.org\/0000-0002-8635-8390","job_title":"","description":"Henry Rzepa is Emeritus Professor of Computational Chemistry at Imperial College London."}],"_links":{"self":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts\/1183","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=1183"}],"version-history":[{"count":0,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts\/1183\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1183"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=1183"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=1183"},{"taxonomy":"author","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fppma_author&post=1183"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}