The nature of hydrogen bonding in R-2(2)(8) crystal motifs - a computational exploration

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00438384" target="_blank" >RIV/61388963:_____/14:00438384 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1080/00268976.2014.937780" target="_blank" >http://dx.doi.org/10.1080/00268976.2014.937780</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/00268976.2014.937780" target="_blank" >10.1080/00268976.2014.937780</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The nature of hydrogen bonding in R-2(2)(8) crystal motifs - a computational exploration

Popis výsledku v původním jazyce

R-2(2)(8), a commonly occurring motif in organic crystals, has been examined here through ab initio and density functional theory (DFT) methods. The 11 R-2(2)(8) motifs reported by Allen etal. have been classified into five types; their structural features, hydrogen-bonding patterns and the kind of interactions stabilising these motifs have been studied. Results reveal that the electronegativity of donor atoms plays a major role in directing the hydrogen bonds, whereas their positions in the motif havebeen found to be less important. Quantum theory of atoms in molecules (QTAIM) and reduced density gradient-based non-covalent-interaction analyses have been used to understand the weak interactions between monomers. Homonuclear interactions within the motifs have been found to be stronger with higher covalent character at the bond critical points than heteronuclear interactions. In addition, a localised molecular orbital energy decomposition analysis (LMOEDA) has been accomplished to pro

Název v anglickém jazyce

The nature of hydrogen bonding in R-2(2)(8) crystal motifs - a computational exploration

Popis výsledku anglicky

R-2(2)(8), a commonly occurring motif in organic crystals, has been examined here through ab initio and density functional theory (DFT) methods. The 11 R-2(2)(8) motifs reported by Allen etal. have been classified into five types; their structural features, hydrogen-bonding patterns and the kind of interactions stabilising these motifs have been studied. Results reveal that the electronegativity of donor atoms plays a major role in directing the hydrogen bonds, whereas their positions in the motif havebeen found to be less important. Quantum theory of atoms in molecules (QTAIM) and reduced density gradient-based non-covalent-interaction analyses have been used to understand the weak interactions between monomers. Homonuclear interactions within the motifs have been found to be stronger with higher covalent character at the bond critical points than heteronuclear interactions. In addition, a localised molecular orbital energy decomposition analysis (LMOEDA) has been accomplished to pro

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

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Molecular Physics

ISSN

0026-8976

e-ISSN

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Svazek periodika

112

Číslo periodika v rámci svazku

24

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

3195-3205

Kód UT WoS článku

000345832300011

EID výsledku v databázi Scopus

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