An ab initio study of the valence tautomerism of type B mesoionic rings期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

An ab initio study of the valence tautomerism of type B mesoionic rings

Authors:	Christopher A. Ramsden Wojciech P. Oziminski

Affiliation:	1. Lennard-Jones Laboratories, Keele University, Keele, Staffordshire ST5 5BG, UK;2. National Medicines Institute, 30/34 Che?mska Street, 00-725 Warsaw, Poland;3. Faculty of Pharmacy, Medical University of Warsaw, 1 Banacha Street, 02-097 Warsaw, Poland

Abstract:	The MP2 calculated Gibbs free energies of a series of type B mesoionic rings and their acyclic valence tautomers suggest that in the gas phase the relative stability of the mesoionic ring increases with single bond strength (S
Keywords:	Corresponding authors at: Lennard-Jones Laboratories, Keele University, Keele, Staffordshire ST5 5BG, UK (C.A. Ramsden) National Medicines Institute, 30/34 Che?mska Street, 00-725 Warsaw, Poland (W.P. Oziminski). WSBRFSNWURKZSU-UHFFFAOYSA-N NANSNPZQBAIAFJ-UHFFFAOYSA-N NANSNPZQBAIAFJ-UHFFFAOYSA-N ZQHFBCHNOSRFTI-UHFFFAOYSA-N ZQHFBCHNOSRFTI-UHFFFAOYSA-N DYAKUWSAFIHNSK-UHFFFAOYSA-N DYAKUWSAFIHNSK-UHFFFAOYSA-N IMZSRBGQSQGZMO-UHFFFAOYSA-N IMZSRBGQSQGZMO-UHFFFAOYSA-N AOLUUZVPNUWYPF-UHFFFAOYSA-N AOLUUZVPNUWYPF-UHFFFAOYSA-N XROMRYIOYRCYQZ-UHFFFAOYSA-N XROMRYIOYRCYQZ-UHFFFAOYSA-N IPUFSHIFMWKZLI-UHFFFAOYSA-N IPUFSHIFMWKZLI-UHFFFAOYSA-N RKDMLSXWXWPCBU-UHFFFAOYSA-N RKDMLSXWXWPCBU-UHFFFAOYSA-N IGIZEVJQBNAGHL-UHFFFAOYSA-N IGIZEVJQBNAGHL-UHFFFAOYSA-N XCBUWRBWCGEJBH-UHFFFAOYSA-N XCBUWRBWCGEJBH-UHFFFAOYSA-N RPTHJFMCEOIGEH-UHFFFAOYSA-N RPTHJFMCEOIGEH-UHFFFAOYSA-N DYROUGQNTGJTFT-UHFFFAOYSA-N DYROUGQNTGJTFT-UHFFFAOYSA-N YESUPSXRPPFELP-UHFFFAOYSA-N YESUPSXRPPFELP-UHFFFAOYSA-N MYIYZBDVYACRIL-UHFFFAOYSA-N MYIYZBDVYACRIL-UHFFFAOYSA-N HGDIRPFLHAZDCP-UHFFFAOYSA-N HGDIRPFLHAZDCP-UHFFFAOYSA-N XTGVRZKBSFJWPZ-UHFFFAOYSA-N XTGVRZKBSFJWPZ-UHFFFAOYSA-N KSAWQZMNXGQSDJ-UHFFFAOYSA-N KSAWQZMNXGQSDJ-UHFFFAOYSA-N MVDYEFQVZNBPPH-UHFFFAOYSA-N MVDYEFQVZNBPPH-UHFFFAOYSA-N BJWGPPXUGGJPGS-JIBZRZDWSA-N BJWGPPXUGGJPGS-JIBZRZDWSA-N TZRNJDXMAUYQIA-AGBVKWNQSA-N TZRNJDXMAUYQIA-AGBVKWNQSA-N LAILTARYCMRCJK-XVYDYJIPSA-N LAILTARYCMRCJK-XVYDYJIPSA-N FJYYUWXFOBITGV-XOKGJFMYSA-N FJYYUWXFOBITGV-XOKGJFMYSA-N XTSQHGRLOBFQLO-BTQXJGEMSA-N XTSQHGRLOBFQLO-BTQXJGEMSA-N OJZLWFHOVUWRST-UHFFFAOYSA-N OJZLWFHOVUWRST-UHFFFAOYSA-N GOTKJFIJTINXRP-YXLFCKQPSA-N GOTKJFIJTINXRP-YXLFCKQPSA-N LEIVXINHGQUANR-YDFGWWAZSA-N LEIVXINHGQUANR-YDFGWWAZSA-N GWJXGGNBNZFXMM-YXLFCKQPSA-N GWJXGGNBNZFXMM-YXLFCKQPSA-N KGSKYEGPYDWBLV-YDFGWWAZSA-N KGSKYEGPYDWBLV-YDFGWWAZSA-N DYROUGQNTGJTFT-UHFFFAOYSA-N QPWNHRBRIVKLLP-YXLFCKQPSA-N ROLOFZTYVCWZDQ-YDFGWWAZSA-N ROLOFZTYVCWZDQ-YDFGWWAZSA-N ZGELPQXQRIMZIP-UHFFFAOYSA-N ZGELPQXQRIMZIP-UHFFFAOYSA-N XOKFATSHEKACPA-UHFFFAOYSA-N XOKFATSHEKACPA-UHFFFAOYSA-N XTGVRZKBSFJWPZ-UHFFFAOYSA-N XTGVRZKBSFJWPZ-UHFFFAOYSA-N KSAWQZMNXGQSDJ-UHFFFAOYSA-N KSAWQZMNXGQSDJ-UHFFFAOYSA-N RGSFGYAAUTVSQA-UHFFFAOYSA-N RGSFGYAAUTVSQA-UHFFFAOYSA-N CCFUUVCMZUWDSM-UHFFFAOYSA-N CCFUUVCMZUWDSM-UHFFFAOYSA-N LNIHVIUCIPTJQV-UHFFFAOYSA-N LNIHVIUCIPTJQV-UHFFFAOYSA-N DKXPLHOKMGMMQM-UHFFFAOYSA-N DKXPLHOKMGMMQM-UHFFFAOYSA-N HPEJAZFPCLGLPU-UHFFFAOYSA-N AOLUUZVPNUWYPF-UHFFFAOYSA-N XGBPEDMFUJRGHJ-UHFFFAOYSA-N IGIZEVJQBNAGHL-UHFFFAOYSA-N AVFZOVWCLRSYKC-UHFFFAOYSA-N AVFZOVWCLRSYKC-UHFFFAOYSA-N NWZXFAYYQNFDCA-UHFFFAOYSA-N NWZXFAYYQNFDCA-UHFFFAOYSA-N YAMHXTCMCPHKLN-UHFFFAOYSA-N YAMHXTCMCPHKLN-UHFFFAOYSA-N Mesoionic Valence tautomers Aromatic stabilization energy Equilibrium Mesomeric betaine
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