Estimation of Resonance Energy from Forced Nonplanar Conformations of Conjugated Molecules

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F05%3A00013517" target="_blank" >RIV/60461373:22310/05:00013517 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/05:00026419

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Estimation of Resonance Energy from Forced Nonplanar Conformations of Conjugated Molecules

Popis výsledku v původním jazyce

Energies of 39 derivatives of buta-1,3-diene in the twisted conformation were calculated within the framework of the density functional theory at the B3LYP/6-311+G(d,p) level. By comparing with the same molecules in their natural minimum-energy conformations, a scale of resonance effects of various substituents was obtained and expressed in terms of isodesmic reactions. Comparison with other similar scales revealed that this model is not particularly advantageous, its main shortcoming being the relatively small effect. In any case it confirmed that the scales of resonance effects obtained from different models are only very roughly proportional: the classical model of resonance works well in representative examples but has its clear limitation when unduly extended.

Název v anglickém jazyce

Estimation of Resonance Energy from Forced Nonplanar Conformations of Conjugated Molecules

Popis výsledku anglicky

Energies of 39 derivatives of buta-1,3-diene in the twisted conformation were calculated within the framework of the density functional theory at the B3LYP/6-311+G(d,p) level. By comparing with the same molecules in their natural minimum-energy conformations, a scale of resonance effects of various substituents was obtained and expressed in terms of isodesmic reactions. Comparison with other similar scales revealed that this model is not particularly advantageous, its main shortcoming being the relatively small effect. In any case it confirmed that the scales of resonance effects obtained from different models are only very roughly proportional: the classical model of resonance works well in representative examples but has its clear limitation when unduly extended.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CC - Organická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2005

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Collection of Czechoslovak Chemical Communications

ISSN

0010-0765

e-ISSN

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Svazek periodika

70

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

12

Strana od-do

1577-1588

Kód UT WoS článku

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EID výsledku v databázi Scopus

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