{"id":18755,"date":"2017-08-31T12:19:05","date_gmt":"2017-08-31T11:19:05","guid":{"rendered":"http:\/\/www.ch.imperial.ac.uk\/rzepa\/blog\/?p=18755"},"modified":"2017-09-22T10:20:10","modified_gmt":"2017-09-22T09:20:10","slug":"one-more-watoc-2017-report","status":"publish","type":"post","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=18755","title":{"rendered":"One more WATOC 2017 Report."},"content":{"rendered":"<div class=\"kcite-section\" kcite-section-id=\"18755\">\n<p>Conferences can be intense, and this one is no exception. After five days, saturation is in danger of setting in. But before it does, I include two more (very) brief things I have learnt.<\/p>\n<ol>\n<li>\n<p>Sason Shaik introduced a theme he first investigated years ago, but for which no experiment had been devised for verification. He revived his theme when a journalist contacted him last year to report exactly such an observation, which I now recount. A Diels-Alder adduct was captured between a flat layer of gold atoms and the tip of a scanning-tunneling microscope. With the molecule exactly oriented, a strong external electric field (<strong>OEEF<\/strong>) was applied, in both senses of polarisation. This is exactly the model studied by Sason, who had argued thus. A Diels-Alder reaction can be modelled using VB theory as the avoided crossing of a covalent ground state with ionic excited states at the transition state. Depending on the polarisation of an applied external electric field and the orientation of the molecule, one of these ionic states can stabilized or destabilised by about 8 kcal\/mol, thus either stabilising or destabilising the transition state itself by mixing with the covalent state.<\/p>\n<p>And so it was that the oriented molecule caught between a gold layer and an STM probe could be persuaded to undergo a retro-Diels-Alder far more easily than it would thermally. The technique can even be tuned to selecting between <em>endo<\/em> and <em>exo<\/em> isomers. Sason held out the prospect that the toolbox of the synthetic chemist, which already includes \u0394, h\u03bd and \ud83d\udd0a\u00a0(ultrasound) as reagents, might be extended using OEEF. He called this a <strong><em>smart reagent <\/em><\/strong>since it can be tuned to the reaction required (as of course can light). At the moment this technique can only be applied to one molecule at a time, but it might be just a matter of designing a suitable apparatus!<\/p>\n<\/li>\n<li>Pavel Hobza talked about non-covalent interactions, an occasional theme on this blog. Amongst many interesting observations was that the DNA helix is not stabilised as such by the hydrogen bonding between the base pairs but by the\u00a0\u03c0-\u03c0 stacking between them. One of these examples caught my eye, the known weak &#8220;hydrogen bonded&#8221; weak complex between benzene and chloroform in the gas phase. The C-H hydrogen points directly to the ring centroid and the C-H vibrational wavenumber is <strong><span style=\"color: #0000ff;\">blue<\/span><\/strong> shifted by 12 cm<sup>-1<\/sup>. At the time this (experimental) observation caused consternation, since all known hydrogen bonds (both strong and weak) were routinely characterised by the magnitude of their <strong><span style=\"color: #ff0000;\">red<\/span><\/strong> shift (up to ~100 cm<sup>-1<\/sup>). In fact, as Pavel showed, this interaction is less electrostatic in nature and more like dispersion attraction. Accurate calculations including dispersion also predict a blue shift for this system. A question from the audience suggested that as many\u00a0\u03c0-facial &#8220;hydrogen bonds&#8221; in the crystal state tend to point <a href=\"http:\/\/www.ch.imperial.ac.uk\/rzepa\/blog\/?p=17579\">not to the ring centroid but to the ring edge<\/a>, what would happen if the chloroform H were to slide across the surface of the ring until it reached the edge; would the CH shift invert to become <span style=\"color: #ff0000;\">red<\/span>, implying a change from dispersion interaction to whatever is implied by a hydrogen bond?<\/li>\n<\/ol>\n<p>Apologies to all those who gave fascinating talks which are unrecorded here. I hope some tiny and selective flavour nevertheless emerges of WATOC 17.<\/p>\n<p><img decoding=\"async\" class=\"aligncenter size-full wp-image-18763\" src=\"http:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2017\/08\/watoc2017.jpg\" alt=\"\" width=\"270\" srcset=\"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2017\/08\/watoc2017.jpg 540w, https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2017\/08\/watoc2017-300x287.jpg 300w\" sizes=\"(max-width: 540px) 100vw, 540px\" \/><\/p>\n<!-- kcite active, but no citations found -->\n<\/div> <!-- kcite-section 18755 -->","protected":false},"excerpt":{"rendered":"<p>Conferences can be intense, and this one is no exception. After five days, saturation is in danger of setting in. But before it does, I include two more (very) brief things I have learnt. Sason Shaik introduced a theme he first investigated years ago, but for which no experiment had been devised for verification. He [&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_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":[4,2238],"tags":[145,2255,1963,2257,2253,2254,232,2256],"ppma_author":[2661],"class_list":["post-18755","post","type-post","status-publish","format-standard","hentry","category-interesting-chemistry","category-watoc-reports","tag-gas-phase","tag-journalist","tag-magnetism","tag-pavel-hobza","tag-saturation","tag-semiconductors-nec","tag-synthetic-chemist","tag-ultrasound"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.7 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>One more WATOC 2017 Report. - 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=18755\" \/>\n<meta property=\"og:locale\" content=\"en_GB\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"One more WATOC 2017 Report. - Henry Rzepa&#039;s Blog\" \/>\n<meta property=\"og:description\" content=\"Conferences can be intense, and this one is no exception. After five days, saturation is in danger of setting in. But before it does, I include two more (very) brief things I have learnt. Sason Shaik introduced a theme he first investigated years ago, but for which no experiment had been devised for verification. He [&hellip;]\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=18755\" \/>\n<meta property=\"og:site_name\" content=\"Henry Rzepa&#039;s Blog\" \/>\n<meta property=\"article:published_time\" content=\"2017-08-31T11:19:05+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2017-09-22T09:20:10+00:00\" \/>\n<meta property=\"og:image\" content=\"http:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2017\/08\/watoc2017.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":"One more WATOC 2017 Report. - Henry Rzepa&#039;s Blog","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=18755","og_locale":"en_GB","og_type":"article","og_title":"One more WATOC 2017 Report. - Henry Rzepa&#039;s Blog","og_description":"Conferences can be intense, and this one is no exception. 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WATOC25, the 13th in a series which started in 1987 \u00a0takes places tomorrow in Oslo, Norway, The day before the main event there is something new - a session just for early career researchers or \"Young WATOC\". As an \"old\" WATOCer, I dropped\u2026","rel":"","context":"In &quot;WATOC reports&quot;","block_context":{"text":"WATOC reports","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2238"},"img":{"alt_text":"","src":"https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2025\/06\/IMG_2858.jpeg?resize=350%2C200&ssl=1","width":350,"height":200,"srcset":"https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2025\/06\/IMG_2858.jpeg?resize=350%2C200&ssl=1 1x, https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2025\/06\/IMG_2858.jpeg?resize=525%2C300&ssl=1 1.5x, https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2025\/06\/IMG_2858.jpeg?resize=700%2C400&ssl=1 2x, https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2025\/06\/IMG_2858.jpeg?resize=1050%2C600&ssl=1 3x"},"classes":[]},{"id":25918,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=25918","url_meta":{"origin":18755,"position":1},"title":"A ROR Persistent Identifier for the WATOC organisation &#8211; helping to make scientific connections.","author":"Henry Rzepa","date":"March 9, 2023","format":false,"excerpt":"Science frequently works by people making connections between related (or even apparently unrelated) concepts or data. There are many ways of helping people make these connections - attending a conference or seminar, searching journals for published articles and nowadays also searching for data are just a few examples. For about\u2026","rel":"","context":"In &quot;WATOC reports&quot;","block_context":{"text":"WATOC reports","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2238"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":25304,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=25304","url_meta":{"origin":18755,"position":2},"title":"Personal Impressions from WATOC 2020 &#8211; Dispersion and non Born-Oppenheimer models.","author":"Henry Rzepa","date":"July 11, 2022","format":false,"excerpt":"WATOC 2020 was just held in 2022 in Vancouver Canada, over one week. With many lectures held in parallel, it is not possible for one person to cover anything like the topics presented, so this is a personal view of some of those talks that I attended. As happens with\u2026","rel":"","context":"In &quot;WATOC reports&quot;","block_context":{"text":"WATOC reports","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2238"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":28931,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=28931","url_meta":{"origin":18755,"position":3},"title":"WATOC 2025 report &#8211; extending the limits of computation (accuracy).","author":"Henry Rzepa","date":"June 25, 2025","format":false,"excerpt":"This are just a few insights\u00a0I have got from some of the talks I attended.\u00a0As usual, this does not represent a report on the WATOC congress itself, but simply some aspects that caught my personal eye. Frank Neese talked about his Bubblepole approximation for large molecules. And he was not\u2026","rel":"","context":"In &quot;WATOC reports&quot;","block_context":{"text":"WATOC reports","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2238"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":18742,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=18742","url_meta":{"origin":18755,"position":4},"title":"(another) WATOC 2017 report.","author":"Henry Rzepa","date":"August 29, 2017","format":false,"excerpt":"Another selection (based on my interests, I have to repeat) from WATOC 2017 in Munich. Odile Eisenstein gave a talk about predicted\u00a013C chemical shifts in transition metal (and often transient) complexes, with the focus on metallacyclobutanes. These calculations include full spin-orbit\/relativistic corrections, essential when the carbon is attached to an\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":"https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2017\/08\/276-1024x760.jpg?resize=350%2C200","width":350,"height":200},"classes":[]},{"id":18730,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=18730","url_meta":{"origin":18755,"position":5},"title":"WATOC 2017 report.","author":"Henry Rzepa","date":"August 29, 2017","format":false,"excerpt":"The triennial conference is this year located in Munich. With 1500 participants and six parallel sessions, this report can give only a flavour of proceedings. Edward Valeev talked about the scaling problem in coupled cluster theories, the so-called gold standard for computing the energy and properties of small molecules. 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":"https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2017\/08\/watoc2017.jpg?resize=350%2C200","width":350,"height":200,"srcset":"https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2017\/08\/watoc2017.jpg?resize=350%2C200 1x, https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2017\/08\/watoc2017.jpg?resize=525%2C300 1.5x"},"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","0":null,"1":"","2":"","3":"","4":"","5":"","6":"","7":"","8":""}],"_links":{"self":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts\/18755","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=18755"}],"version-history":[{"count":10,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts\/18755\/revisions"}],"predecessor-version":[{"id":18850,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts\/18755\/revisions\/18850"}],"wp:attachment":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=18755"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=18755"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=18755"},{"taxonomy":"author","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fppma_author&post=18755"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}