Prediction of molecular dipole moments from bond moments: testing of the method by DFT calculations on isolated molecules

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F04%3A00011339" target="_blank" >RIV/60461373:22310/04:00011339 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/04:00100789

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Prediction of molecular dipole moments from bond moments: testing of the method by DFT calculations on isolated molecules

Popis výsledku v původním jazyce

The well-known principle of vector addition of bond moments, used as standard approximation when interpreting and predicting the experimental dipole moments, has been now checked on the calculated moments of isolated molecules with the accuracy not attainable by measurements in solution. Chloro derivatives of adamantane 1a#3a and 1,4-derivatives of bicyclo[2.2.2]octane 4#16 were used as model compounds: their dipole moments were calculated at the levels B3LYP/6-311+G(d,p) and B3LYP/AUG-cc-pVTZ//B3LYP/6-311+G(d,p). In the case of two collinear dipoles, the resulting dipole moments were always slightly greater than the additive values but the additive approximation would be sufficient for practical purposes. The small difference can be explained by mutual induction of the two dipoles and can be roughly estimated by simple electrostatic calculation in spite of several uncertain parameters. The same applies to the adamantane derivatives 2a and 3a, in agreement with previous experiments in

Název v anglickém jazyce

Prediction of molecular dipole moments from bond moments: testing of the method by DFT calculations on isolated molecules

Popis výsledku anglicky

The well-known principle of vector addition of bond moments, used as standard approximation when interpreting and predicting the experimental dipole moments, has been now checked on the calculated moments of isolated molecules with the accuracy not attainable by measurements in solution. Chloro derivatives of adamantane 1a#3a and 1,4-derivatives of bicyclo[2.2.2]octane 4#16 were used as model compounds: their dipole moments were calculated at the levels B3LYP/6-311+G(d,p) and B3LYP/AUG-cc-pVTZ//B3LYP/6-311+G(d,p). In the case of two collinear dipoles, the resulting dipole moments were always slightly greater than the additive values but the additive approximation would be sufficient for practical purposes. The small difference can be explained by mutual induction of the two dipoles and can be roughly estimated by simple electrostatic calculation in spite of several uncertain parameters. The same applies to the adamantane derivatives 2a and 3a, in agreement with previous experiments in

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LN00A032" target="_blank" >LN00A032: Struktura a dynamika komplexních molekulových systémů a biomolekul</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2004

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

Neuveden

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

5

Strana od-do

510-514

Kód UT WoS článku

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EID výsledku v databázi Scopus

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