About: Protonated nitro group: structure, energy and conjugation

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	x (cs) Structure of protonated nitro compounds was investigated by calculations at the levels MP2(FC)/6-311++G(2d,2p)//MP2(FC)/6-311++G(2d,2p)(nitromethane and reference compounds) or B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p)(nitrobenzene and its 18 meta- and para-substituted derivatives). The group NO2H+ reveals many similarities with the isoelectronic group CO2H as the preferred conformation, conformational equilibrium, and stabilization by interaction (resonance) within the group quantified by means of isodesmic reactions. However, there is a difference in the interaction with donor groups (for instance in 4-nitroaniline) that is much stronger with NO2H+ than with CO2H. This interaction may be called resonance and may be described by standard resonance formulas, but these formulas predict only partially the geometry and cannot explain the great interaction energy. Structure of protonated nitro compounds was investigated by calculations at the levels MP2(FC)/6-311++G(2d,2p)//MP2(FC)/6-311++G(2d,2p)(nitromethane and reference compounds) or B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p)(nitrobenzene and its 18 meta- and para-substituted derivatives). The group NO2H+ reveals many similarities with the isoelectronic group CO2H as the preferred conformation, conformational equilibrium, and stabilization by interaction (resonance) within the group quantified by means of isodesmic reactions. However, there is a difference in the interaction with donor groups (for instance in 4-nitroaniline) that is much stronger with NO2H+ than with CO2H. This interaction may be called resonance and may be described by standard resonance formulas, but these formulas predict only partially the geometry and cannot explain the great interaction energy. (en)
Title	Protonated nitro group: structure, energy and conjugation Protonated nitro group: structure, energy and conjugation (en) Protonated nitro group: structure, energy and conjugation (cs)
skos:prefLabel	Protonated nitro group: structure, energy and conjugation Protonated nitro group: structure, energy and conjugation (en) Protonated nitro group: structure, energy and conjugation (cs)
skos:notation	RIV/60461373:22310/05:00013519!RIV06-MSM-22310___
http://linked.open.../vavai/riv/strany	1838 - 1843
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z40550506), Z(MSM6046137301)
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2006
http://linked.open...aciTvurceVysledku	Böhm, Stanislav
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemické technologie
http://linked.open...dnocenehoVysledku	539419
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/05:00013519
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Protonated nitro group: structure; energy and conjugation (en)
http://linked.open.../riv/klicoveSlovo	Protonated nitro group: structure energy and conjugation
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[F31FC7EEC6B3]
http://linked.open...i/riv/nazevZdroje	Organic and Biomolecular Chemistry
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	3
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Exner, Otto
http://linked.open...n/vavai/riv/zamer	Catalytic processes in chemistry and chemical technology Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1477-0520
number of pages	6 (xsd:int)
http://localhost/t...ganizacniJednotka	22310

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