{"id":17237,"date":"2016-12-19T08:36:45","date_gmt":"2016-12-19T08:36:45","guid":{"rendered":"http:\/\/www.ch.imperial.ac.uk\/rzepa\/blog\/?p=17237"},"modified":"2017-01-07T09:38:04","modified_gmt":"2017-01-07T09:38:04","slug":"molecules-of-the-year-pnictogen-chains-and-16-coordinate-cs","status":"publish","type":"post","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=17237","title":{"rendered":"Molecules of the year? Pnictogen chains and 16 coordinate Cs."},"content":{"rendered":"
\n

I am completing my survey of the vote<\/a> for molecule of the year candidates, which this year seems focused on chemical records of one type or another.<\/p>\n

The first article[1]<\/a><\/span> reports striving towards creating a molecule covering a complete column of the period table. In this case, group 7, containing N, P, As, Sb, Bi and Mc.\u00a0Only the first four of these were incorporated, although the prospects of extending this to five seem good (and to six extremely unlikely). \u00a0The structure of this pnictogen chain is referenced here: DOI: 10.5517\/CCDC.CSD.CC1LHPJ9<\/a>\u00a0and I have demurred from a calculation.<\/p>\n

The second article[2]<\/a><\/span> relates to what might be called hypercoordination, and the achievement of what is felt is\u00a0a maximum value\u00a0of 16 to a single metal. I thought I might approach this one by searching the Cambridge structure database (CSD) by specifying any metal with a coordination number 16<\/strong> as the search query. However, I was foiled in this query because the search software (Conquest) allows a maximum value of only 15! So instead I list the total number of hits retrieved for coordination numbers of\u00a010-15:\u00a025224, 4753, 8856, 2492, 839, 348<\/strong> respectively. \u00a0<\/p>\n

These totals have to be taken with some caution; the coordination number of what may often be very weak interactions may be often determined by human chemical perception rather than hard and fast rules. Nevertheless, the assignment of 348 molecules to having a coordination number of 15 is still a remarkably high number. If I can persuade CCDC to allow searches with 16, who knows what other candidates might emerge to rival this one, DOI:\u00a0CCDC.CSD.CC1KFCQ2<\/a><\/p>\n

The final candidate[3]<\/a><\/span> is the only one where no measured coordinates are reported, with the title “Preparation of an ion with the highest calculated proton affinity:\u00a0ortho<\/em>-diethynylbenzene dianion”. There high level theoretical and computational modelling is reported to which I cannot add anything useful.<\/p>\n

The common theme emerging of my review is that most of the candidates have crystal structures to which I have been able to occasionally add some computed quantum mechanical properties to try to tease out some other aspects of their character. It is also nice to be able to cite a persistent identifier (DOI) that leads directly to the 3D coordinates for the structures. My first ever post<\/a> to this blog in 2008 addressed one solution on how such immediacy might be achieved and it is nice to see this now as a mainstream aspect of chemical publishing.<\/p>\n

References<\/h2>\n
  1. A. Hinz, A. Schulz, and A. Villinger, \"Synthesis of a Molecule with Four Different Adjacent Pnictogens\", Chemistry \u2013 A European Journal<\/i>, vol. 22, pp. 12266-12269, 2016. https:\/\/doi.org\/10.1002\/chem.201601916<\/a>\n\n<\/li>\n
  2. D. Pollak, R. Goddard, and K. P\u00f6rschke, \"Cs[H<sub>2<\/sub>NB<sub>2<\/sub>(C<sub>6<\/sub>F<sub>5<\/sub>)<sub>6<\/sub>] Featuring an Unequivocal 16-Coordinate Cation\", Journal of the American Chemical Society<\/i>, vol. 138, pp. 9444-9451, 2016. https:\/\/doi.org\/10.1021\/jacs.6b02590<\/a>\n\n<\/li>\n
  3. B.L.J. Poad, N.D. Reed, C.S. Hansen, A.J. Trevitt, S.J. Blanksby, E.G. Mackay, M.S. Sherburn, B. Chan, and L. Radom, \"Preparation of an ion with the highest calculated proton affinity: ortho-diethynylbenzene dianion\", Chemical Science<\/i>, vol. 7, pp. 6245-6250, 2016. https:\/\/doi.org\/10.1039\/c6sc01726f<\/a>\n\n<\/li>\n<\/ol>\n\n<\/div> ","protected":false},"excerpt":{"rendered":"

    I am completing my survey of the vote for molecule of the year candidates, which this year seems focused on chemical records of one type or another. The first article reports striving towards creating a molecule covering a complete column of the period table. In this case, group 7, containing N, P, As, Sb, Bi […]<\/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":true,"_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":true,"jetpack_social_options":{"image_generator_settings":{"template":"highway","default_image_id":0,"font":"","enabled":false},"version":2},"jetpack_post_was_ever_published":false},"categories":[1745,4],"tags":[1968,1970,1969,1431,157,1966,1871,734,1554,1967],"ppma_author":[2661],"class_list":["post-17237","post","type-post","status-publish","format-standard","hentry","category-crystal_structure_mining","category-interesting-chemistry","tag-chemical-publishing","tag-chemical-records","tag-human-chemical-perception","tag-matter","tag-metal","tag-molecule","tag-nature","tag-search-query","tag-search-software","tag-voting"],"yoast_head":"\nMolecules of the year? Pnictogen chains and 16 coordinate Cs. - Henry Rzepa'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=17237\" \/>\n<meta property=\"og:locale\" content=\"en_GB\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Molecules of the year? Pnictogen chains and 16 coordinate Cs. - Henry Rzepa's Blog\" \/>\n<meta property=\"og:description\" content=\"I am completing my survey of the vote for molecule of the year candidates, which this year seems focused on chemical records of one type or another. The first article reports striving towards creating a molecule covering a complete column of the period table. 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For example, this article has an SI which is paginated at 907; almost a mini-database in its own right!\u2020\u2026","rel":"","context":"In "Chemical IT"","block_context":{"text":"Chemical IT","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":18257,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=18257","url_meta":{"origin":17237,"position":1},"title":"The challenges in curating research data: one case study.","author":"Henry Rzepa","date":"April 28, 2017","format":false,"excerpt":"Research data (and its management) is rapidly emerging as a focal point for the development of research dissemination practices. An important aspect of ensuring that such data remains fit for purpose is identifying what curation activities need to be associated with it. 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Thus short\u2026","rel":"","context":"In "crystal_structure_mining"","block_context":{"text":"crystal_structure_mining","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=1745"},"img":{"alt_text":"","src":"https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2019\/03\/F-inter-300x189.png?resize=350%2C200&ssl=1","width":350,"height":200},"classes":[]},{"id":17115,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=17115","url_meta":{"origin":17237,"position":3},"title":"Long C-C bonds.","author":"Henry Rzepa","date":"November 30, 2016","format":false,"excerpt":"In an earlier post, I searched for small C-C-C angles, finding one example that was also accompanied by an apparently exceptionally long C-C bond (2.18\u00c5). But this arose from highly unusual bonding giving rise not to a single bond order but one closer to one half! How long can a\u2026","rel":"","context":"In "crystal_structure_mining"","block_context":{"text":"crystal_structure_mining","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=1745"},"img":{"alt_text":"long-cc","src":"https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2016\/11\/long-cc-1024x757.jpg?resize=350%2C200","width":350,"height":200},"classes":[]},{"id":20601,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=20601","url_meta":{"origin":17237,"position":4},"title":"Impossible molecules.","author":"Henry Rzepa","date":"April 1, 2019","format":false,"excerpt":"Members of the chemical FAIR data community have just met in Orlando (with help from the NSF, the American National Science Foundation)\u00a0to discuss how such data is progressing in chemistry. There are a lot of themes converging at the moment. Thus this article extolls the virtues of having raw NMR\u2026","rel":"","context":"In "Chemical IT"","block_context":{"text":"Chemical IT","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":19550,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=19550","url_meta":{"origin":17237,"position":5},"title":"A record polarity for a neutral compound?","author":"Henry Rzepa","date":"April 13, 2018","format":false,"excerpt":"In several posts a year or so ago I considered various suggestions for the most polar neutral molecules, as measured by the dipole moment. A record had been claimed for a synthesized molecule of ~14.1\u00b10.7D. I pushed this to a calculated 21.7D for an admittedly hypothetical and unsynthesized molecule. 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