{"id":11143,"date":"2022-11-21T05:00:35","date_gmt":"2022-11-20T21:00:35","guid":{"rendered":"https:\/\/www.pyrazoles-derivatives.com\/?p=11143"},"modified":"2022-11-21T05:00:35","modified_gmt":"2022-11-20T21:00:35","slug":"brzyska-agnieszkas-team-published-research-in-new-journal-of-chemistry-in-39-cas-930-36-9","status":"publish","type":"post","link":"https:\/\/www.pyrazoles-derivatives.com\/?p=11143","title":{"rendered":"Brzyska, Agnieszka’s team published research in New Journal of Chemistry in 39 | CAS: 930-36-9"},"content":{"rendered":"

Brzyska, Agnieszka published the artcileSolvent effects on the nitrogen NMR chemical shifts in 1-methylazoles – a theoretical study<\/i><\/b>, Application of 1-Methylpyrazole<\/a>, the publication is New Journal of Chemistry (2015), 39(12), 9627-9640, database is CAplus.<\/p>\n

We have investigated solvent effect on the nitrogen chem. shifts in a series of 1-methylazoles. The detailed results for 1-methylazoles – systems containing one (1-methylpyrrole), two (diazoles), three (triazoles) and four (tetrazoles) nitrogen atoms in the heteroaromatic ring – have been presented. We have examined twenty six popular DFT functionals to calculate the nitrogen magnetic shielding constants in the gas phase and 12 different solvents within the conductor-like screening model (COSMO) and the explicit solvation model (ESM), as well as their combination (ESM + COSMO) in the case of water solutions The vibrational corrections for the analyzed systems have been also reported. Addnl., the solvent effect on the nitrogen chem. shifts has been analyzed in terms of its direct and indirect contributions. Our theor. vibrationally corrected results properly reproduce the exptl. data. In the calculations of N NMR chem. shifts, the best results were achieved with the B97-2 functional with the mean absolute error as small as 3 ppm for a range exceeding 270 ppm in the tested azole systems.<\/p>\n

New Journal of Chemistry published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C4H6N2, Application of 1-Methylpyrazole<\/a>.<\/p>\n

Referemce:
https:\/\/en.wikipedia.org\/wiki\/Pyrazole<\/a>,
Pyrazoles – an overview | ScienceDirect Topics<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

New Journal of Chemistry published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C4H6N2, Application of 1-Methylpyrazole<\/a>.<\/p>\n","protected":false},"author":8,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[131],"tags":[784],"class_list":["post-11143","post","type-post","status-publish","format-standard","hentry","category-pyrazoles-derivatives","tag-m-w50-100"],"yoast_head":"\nBrzyska, Agnieszka's team published research in New Journal of Chemistry in 39 | CAS: 930-36-9 | pyrazoles-derivatives<\/title>\n<meta name=\"description\" content=\"Brzyska, Agnieszka published the artcileSolvent effects on the nitrogen NMR chemical shifts in 1-methylazoles - a theoretical study, Application of 1-Methylpyrazole, the publication is New Journal of Chemistry (2015), 39(12), 9627-9640, database is CAplus.\" \/>\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.pyrazoles-derivatives.com\/?p=11143\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Brzyska, Agnieszka's team published research in New Journal of Chemistry in 39 | CAS: 930-36-9 | pyrazoles-derivatives\" \/>\n<meta property=\"og:description\" content=\"Brzyska, Agnieszka published the artcileSolvent effects on the nitrogen NMR chemical shifts in 1-methylazoles - a theoretical study, Application of 1-Methylpyrazole, the publication is New Journal of Chemistry (2015), 39(12), 9627-9640, database is CAplus.\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.pyrazoles-derivatives.com\/?p=11143\" \/>\n<meta property=\"og:site_name\" content=\"pyrazoles-derivatives\" \/>\n<meta property=\"article:published_time\" content=\"2022-11-20T21:00:35+00:00\" \/>\n<meta name=\"author\" content=\"Jessica.F\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"Jessica.F\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11143\",\"url\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11143\",\"name\":\"Brzyska, Agnieszka's team published research in New Journal of Chemistry in 39 | CAS: 930-36-9 | pyrazoles-derivatives\",\"isPartOf\":{\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/#website\"},\"datePublished\":\"2022-11-20T21:00:35+00:00\",\"author\":{\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/#\/schema\/person\/d9a9f27bed675392c6f363a01ffd49f1\"},\"description\":\"Brzyska, Agnieszka published the artcileSolvent effects on the nitrogen NMR chemical shifts in 1-methylazoles - a theoretical study, Application of 1-Methylpyrazole, the publication is New Journal of Chemistry (2015), 39(12), 9627-9640, database is CAplus.\",\"breadcrumb\":{\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11143#breadcrumb\"},\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/www.pyrazoles-derivatives.com\/?p=11143\"]}]},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11143#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"\u9996\u9875\",\"item\":\"https:\/\/www.pyrazoles-derivatives.com\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"Brzyska, Agnieszka’s team published research in New Journal of Chemistry in 39 | CAS: 930-36-9\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/#website\",\"url\":\"https:\/\/www.pyrazoles-derivatives.com\/\",\"name\":\"pyrazoles-derivatives\",\"description\":\"Several pyrazole derivatives possess important pharmacological activities and they have been proved useful materials in drug research. Pyrazole derivatives play an important role in antitumor agents.\",\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\/\/www.pyrazoles-derivatives.com\/?s={search_term_string}\"},\"query-input\":{\"@type\":\"PropertyValueSpecification\",\"valueRequired\":true,\"valueName\":\"search_term_string\"}}],\"inLanguage\":\"en-US\"},{\"@type\":\"Person\",\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/#\/schema\/person\/d9a9f27bed675392c6f363a01ffd49f1\",\"name\":\"Jessica.F\",\"image\":{\"@type\":\"ImageObject\",\"inLanguage\":\"en-US\",\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/#\/schema\/person\/image\/\",\"url\":\"https:\/\/en.cravatar.com\/avatar\/2d1cec2a99eeaad5a5b217c9cdbfb610?s=96&d=mm&r=g\",\"contentUrl\":\"https:\/\/en.cravatar.com\/avatar\/2d1cec2a99eeaad5a5b217c9cdbfb610?s=96&d=mm&r=g\",\"caption\":\"Jessica.F\"}}]}<\/script>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"Brzyska, Agnieszka's team published research in New Journal of Chemistry in 39 | CAS: 930-36-9 | pyrazoles-derivatives","description":"Brzyska, Agnieszka published the artcileSolvent effects on the nitrogen NMR chemical shifts in 1-methylazoles - a theoretical study, Application of 1-Methylpyrazole, the publication is New Journal of Chemistry (2015), 39(12), 9627-9640, database is CAplus.","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.pyrazoles-derivatives.com\/?p=11143","og_locale":"en_US","og_type":"article","og_title":"Brzyska, Agnieszka's team published research in New Journal of Chemistry in 39 | CAS: 930-36-9 | pyrazoles-derivatives","og_description":"Brzyska, Agnieszka published the artcileSolvent effects on the nitrogen NMR chemical shifts in 1-methylazoles - a theoretical study, Application of 1-Methylpyrazole, the publication is New Journal of Chemistry (2015), 39(12), 9627-9640, database is CAplus.","og_url":"https:\/\/www.pyrazoles-derivatives.com\/?p=11143","og_site_name":"pyrazoles-derivatives","article_published_time":"2022-11-20T21:00:35+00:00","author":"Jessica.F","twitter_card":"summary_large_image","twitter_misc":{"Written by":"Jessica.F","Est. reading time":"1 minute"},"schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"WebPage","@id":"https:\/\/www.pyrazoles-derivatives.com\/?p=11143","url":"https:\/\/www.pyrazoles-derivatives.com\/?p=11143","name":"Brzyska, Agnieszka's team published research in New Journal of Chemistry in 39 | CAS: 930-36-9 | pyrazoles-derivatives","isPartOf":{"@id":"https:\/\/www.pyrazoles-derivatives.com\/#website"},"datePublished":"2022-11-20T21:00:35+00:00","author":{"@id":"https:\/\/www.pyrazoles-derivatives.com\/#\/schema\/person\/d9a9f27bed675392c6f363a01ffd49f1"},"description":"Brzyska, Agnieszka published the artcileSolvent effects on the nitrogen NMR chemical shifts in 1-methylazoles - a theoretical study, Application of 1-Methylpyrazole, the publication is New Journal of Chemistry (2015), 39(12), 9627-9640, database is CAplus.","breadcrumb":{"@id":"https:\/\/www.pyrazoles-derivatives.com\/?p=11143#breadcrumb"},"inLanguage":"en-US","potentialAction":[{"@type":"ReadAction","target":["https:\/\/www.pyrazoles-derivatives.com\/?p=11143"]}]},{"@type":"BreadcrumbList","@id":"https:\/\/www.pyrazoles-derivatives.com\/?p=11143#breadcrumb","itemListElement":[{"@type":"ListItem","position":1,"name":"\u9996\u9875","item":"https:\/\/www.pyrazoles-derivatives.com\/"},{"@type":"ListItem","position":2,"name":"Brzyska, Agnieszka’s team published research in New Journal of Chemistry in 39 | CAS: 930-36-9"}]},{"@type":"WebSite","@id":"https:\/\/www.pyrazoles-derivatives.com\/#website","url":"https:\/\/www.pyrazoles-derivatives.com\/","name":"pyrazoles-derivatives","description":"Several pyrazole derivatives possess important pharmacological activities and they have been proved useful materials in drug research. Pyrazole derivatives play an important role in antitumor agents.","potentialAction":[{"@type":"SearchAction","target":{"@type":"EntryPoint","urlTemplate":"https:\/\/www.pyrazoles-derivatives.com\/?s={search_term_string}"},"query-input":{"@type":"PropertyValueSpecification","valueRequired":true,"valueName":"search_term_string"}}],"inLanguage":"en-US"},{"@type":"Person","@id":"https:\/\/www.pyrazoles-derivatives.com\/#\/schema\/person\/d9a9f27bed675392c6f363a01ffd49f1","name":"Jessica.F","image":{"@type":"ImageObject","inLanguage":"en-US","@id":"https:\/\/www.pyrazoles-derivatives.com\/#\/schema\/person\/image\/","url":"https:\/\/en.cravatar.com\/avatar\/2d1cec2a99eeaad5a5b217c9cdbfb610?s=96&d=mm&r=g","contentUrl":"https:\/\/en.cravatar.com\/avatar\/2d1cec2a99eeaad5a5b217c9cdbfb610?s=96&d=mm&r=g","caption":"Jessica.F"}}]}},"_links":{"self":[{"href":"https:\/\/www.pyrazoles-derivatives.com\/index.php?rest_route=\/wp\/v2\/posts\/11143","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.pyrazoles-derivatives.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.pyrazoles-derivatives.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.pyrazoles-derivatives.com\/index.php?rest_route=\/wp\/v2\/users\/8"}],"replies":[{"embeddable":true,"href":"https:\/\/www.pyrazoles-derivatives.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=11143"}],"version-history":[{"count":0,"href":"https:\/\/www.pyrazoles-derivatives.com\/index.php?rest_route=\/wp\/v2\/posts\/11143\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.pyrazoles-derivatives.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=11143"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.pyrazoles-derivatives.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=11143"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.pyrazoles-derivatives.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=11143"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}