{"id":63,"date":"2021-03-25T11:36:28","date_gmt":"2021-03-25T10:36:28","guid":{"rendered":"http:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/?page_id=63"},"modified":"2021-03-25T11:39:06","modified_gmt":"2021-03-25T10:39:06","slug":"angew-chem-int-ed","status":"publish","type":"page","link":"https:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/?page_id=63","title":{"rendered":"Angew. Chem. Int. Ed."},"content":{"rendered":"\n<p class=\"has-large-font-size\"><strong>Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism<\/strong><\/p>\n\n\n\n<p>Sascha J\u00e4hnigen, Arne Scherrer, Prof. Rodolphe Vuilleumier* and Prof. Daniel Sebastiani*<\/p>\n\n\n\n<p class=\"has-medium-font-size\"><em>Angew. Chem. Int. Ed.<\/em>\u00a0<strong>2018<\/strong>,\u00a0<em>57<\/em>, 13344.<\/p>\n\n\n\n<p><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/abs\/10.1002\/anie.201805671\">https:\/\/onlinelibrary.wiley.com\/doi\/abs\/10.1002\/anie.201805671<\/a><\/p>\n\n\n\n<p><strong>Good vibrations<\/strong>: Molecular vibrations with originally low or zero intensity in a vibrational circular dichroism (VCD) spectrum attain chirality in molecular crystals by coordinated motion of the atoms. Ab\u2005initio molecular dynamics simulations of anharmonic solid\u2010state VCD spectra of\u00a0l\u2010alanine crystals reveal how coherent vibrational modes exploit the space group&#8217;s chirality, leading to non\u2010local, enhanced VCD features.<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><a href=\"http:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/wp-content\/uploads\/2021\/03\/anie201805671-toc-0001-m.jpg\"><img loading=\"lazy\" width=\"432\" height=\"304\" src=\"http:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/wp-content\/uploads\/2021\/03\/anie201805671-toc-0001-m.jpg\" alt=\"\" class=\"wp-image-64\" srcset=\"https:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/wp-content\/uploads\/2021\/03\/anie201805671-toc-0001-m.jpg 432w, https:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/wp-content\/uploads\/2021\/03\/anie201805671-toc-0001-m-300x211.jpg 300w, https:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/wp-content\/uploads\/2021\/03\/anie201805671-toc-0001-m-150x106.jpg 150w\" sizes=\"(max-width: 432px) 100vw, 432px\" \/><\/a><\/figure>\n\n\n\n<p><\/p>\n\n\n\n<p class=\"has-large-font-size\"><strong>Abstract<\/strong><\/p>\n\n\n\n<p>We demonstrate that molecular vibrations with originally low or zero intensity in a vibrational circular dichroism (VCD) spectrum attain chirality in molecular crystals by coordinated motion of the atoms. Ab\u2005initio molecular dynamics simulations of anharmonic solid\u2010state VCD spectra of\u00a0l\u2010alanine crystals reveal how coherent vibrational modes exploit the space group&#8217;s chirality, leading to non\u2010local, enhanced VCD features, most significantly in the carbonyl region of the spectrum. The VCD\u2010enhanced signal is ascribed to a helical arrangement of the oscillators in the crystal layers. No structural irregularities need to be considered to explain the amplification, but a crucial point lies in the polarization of charge, which requires an accurate description of the electronic structure. Delivering a quantitative atomic conception of supramolecular chirality induction, our ab\u2005initio scheme is applicable well beyond molecular crystals, for example, to address VCD in proteins and related compounds.<\/p>\n\n\n\n<p><\/p>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism Sascha J\u00e4hnigen, Arne Scherrer, Prof. Rodolphe Vuilleumier* and Prof. Daniel Sebastiani* Angew. Chem. Int. Ed.\u00a02018,\u00a057, 13344. https:\/\/onlinelibrary.wiley.com\/doi\/abs\/10.1002\/anie.201805671 Good vibrations: Molecular vibrations with originally low or zero intensity in a vibrational circular dichroism (VCD) spectrum attain chirality in molecular crystals by coordinated&#8230;<\/p>\n<p class=\"continue-reading-button\"> <a class=\"continue-reading-link\" href=\"https:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/?page_id=63\">Continue reading<i class=\"crycon-right-dir\"><\/i><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":17,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/index.php?rest_route=\/wp\/v2\/pages\/63"}],"collection":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=63"}],"version-history":[{"count":1,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/index.php?rest_route=\/wp\/v2\/pages\/63\/revisions"}],"predecessor-version":[{"id":65,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/index.php?rest_route=\/wp\/v2\/pages\/63\/revisions\/65"}],"up":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/index.php?rest_route=\/wp\/v2\/pages\/17"}],"wp:attachment":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/dichroprobe\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=63"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}