Computational Study of Small Heteraphanes

Research output: Contribution to journalArticle

Abstract

The energy and structures of electronic structures of [2.2](2,5)- and [2.2.2.2](2,3,4,5)heteraphanes have been investigated by DFT method using double hybrid functional with dispersion correction.
Original languageEnglish
Pages (from-to)50-53
Number of pages4
JournalComputational and Theoretical Chemistry
Volume1058
DOIs
Publication statusPublished - Apr 2015

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Discrete Fourier transforms
Electronic structure
electronic structure
energy

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title = "Computational Study of Small Heteraphanes",
abstract = "The energy and structures of electronic structures of [2.2](2,5)- and [2.2.2.2](2,3,4,5)heteraphanes have been investigated by DFT method using double hybrid functional with dispersion correction.",
keywords = "Cyclophanes, Ethylene bridges, Thermochemical cycles",
author = "Igor Novak",
note = "Imported on 12 Apr 2017 - DigiTool details were: month (773h) = April; Journal title (773t) = Computational and Theoretical Chemistry. ISSNs: 2210-271X;",
year = "2015",
month = "4",
doi = "10.1016/j.comptc.2015.01.018",
language = "English",
volume = "1058",
pages = "50--53",
journal = "Journal of Molecular Structure: THEOCHEM",
issn = "1872-7999",
publisher = "Elsevier BV",

}

Computational Study of Small Heteraphanes. / Novak, Igor.

In: Computational and Theoretical Chemistry, Vol. 1058, 04.2015, p. 50-53.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Computational Study of Small Heteraphanes

AU - Novak, Igor

N1 - Imported on 12 Apr 2017 - DigiTool details were: month (773h) = April; Journal title (773t) = Computational and Theoretical Chemistry. ISSNs: 2210-271X;

PY - 2015/4

Y1 - 2015/4

N2 - The energy and structures of electronic structures of [2.2](2,5)- and [2.2.2.2](2,3,4,5)heteraphanes have been investigated by DFT method using double hybrid functional with dispersion correction.

AB - The energy and structures of electronic structures of [2.2](2,5)- and [2.2.2.2](2,3,4,5)heteraphanes have been investigated by DFT method using double hybrid functional with dispersion correction.

KW - Cyclophanes

KW - Ethylene bridges

KW - Thermochemical cycles

U2 - 10.1016/j.comptc.2015.01.018

DO - 10.1016/j.comptc.2015.01.018

M3 - Article

VL - 1058

SP - 50

EP - 53

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

SN - 1872-7999

ER -