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Structural flexibility of DABCO. Ab initio and DFT benchmark study. / Nizovtsev, Anton S.; Ryzhikov, Maxim R.; Kozlova, Svetlana G.

In: Chemical Physics Letters, Vol. 667, 01.01.2017, p. 87-90.

Research output: Contribution to journal › Article › peer-review

Harvard

Nizovtsev, AS, Ryzhikov, MR & Kozlova, SG 2017, 'Structural flexibility of DABCO. Ab initio and DFT benchmark study', Chemical Physics Letters, vol. 667, pp. 87-90. https://doi.org/10.1016/j.cplett.2016.11.042

APA

Nizovtsev, A. S., Ryzhikov, M. R., & Kozlova, S. G. (2017). Structural flexibility of DABCO. Ab initio and DFT benchmark study. Chemical Physics Letters, 667, 87-90. https://doi.org/10.1016/j.cplett.2016.11.042

Vancouver

Nizovtsev AS, Ryzhikov MR, Kozlova SG. Structural flexibility of DABCO. Ab initio and DFT benchmark study. Chemical Physics Letters. 2017 Jan 1;667:87-90. doi: 10.1016/j.cplett.2016.11.042

Author

Nizovtsev, Anton S. ; Ryzhikov, Maxim R. ; Kozlova, Svetlana G. / Structural flexibility of DABCO. Ab initio and DFT benchmark study. In: Chemical Physics Letters. 2017 ; Vol. 667. pp. 87-90.

BibTeX

@article{35e9abd8e65d4f6e8076d7837f69a75f,
title = "Structural flexibility of DABCO. Ab initio and DFT benchmark study",
abstract = "The energy and structural parameters of 1,4-diazabicyclo[2.2.2]octane (DABCO) obtained by various DFT methods are examined versus ab initio and experimental data. The features of twisting potentials of DABCO and closely-related species (1-azabicyclo[2.2.2]octane and bicyclo[2.2.2]octane) are discussed in light of computational schemes applied.",
keywords = "Ab initio calculations, Bicyclo[2.2.2]octane, Conformations, Twisting potential, TRIETHYLENEDIAMINE, VIBRATIONAL-SPECTRA, SUZUKI-MIYAURA, HYBRID DENSITY FUNCTIONALS, ACCURACY, MOLECULES, 2ND DERIVATIVES, CHEMISTRY, DYNAMICS, ELECTRONIC-STRUCTURE",
author = "Nizovtsev, {Anton S.} and Ryzhikov, {Maxim R.} and Kozlova, {Svetlana G.}",
note = "Publisher Copyright: {\textcopyright} 2016 Elsevier B.V.",
year = "2017",
month = jan,
day = "1",
doi = "10.1016/j.cplett.2016.11.042",
language = "English",
volume = "667",
pages = "87--90",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Structural flexibility of DABCO. Ab initio and DFT benchmark study

AU - Nizovtsev, Anton S.

AU - Ryzhikov, Maxim R.

AU - Kozlova, Svetlana G.

N1 - Publisher Copyright: © 2016 Elsevier B.V.

PY - 2017/1/1

Y1 - 2017/1/1

N2 - The energy and structural parameters of 1,4-diazabicyclo[2.2.2]octane (DABCO) obtained by various DFT methods are examined versus ab initio and experimental data. The features of twisting potentials of DABCO and closely-related species (1-azabicyclo[2.2.2]octane and bicyclo[2.2.2]octane) are discussed in light of computational schemes applied.

AB - The energy and structural parameters of 1,4-diazabicyclo[2.2.2]octane (DABCO) obtained by various DFT methods are examined versus ab initio and experimental data. The features of twisting potentials of DABCO and closely-related species (1-azabicyclo[2.2.2]octane and bicyclo[2.2.2]octane) are discussed in light of computational schemes applied.

KW - Ab initio calculations

KW - Bicyclo[2.2.2]octane

KW - Conformations

KW - Twisting potential

KW - TRIETHYLENEDIAMINE

KW - VIBRATIONAL-SPECTRA

KW - SUZUKI-MIYAURA

KW - HYBRID DENSITY FUNCTIONALS

KW - ACCURACY

KW - MOLECULES

KW - 2ND DERIVATIVES

KW - CHEMISTRY

KW - DYNAMICS

KW - ELECTRONIC-STRUCTURE

UR - http://www.scopus.com/inward/record.url?scp=84997764935&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2016.11.042

DO - 10.1016/j.cplett.2016.11.042

M3 - Article

AN - SCOPUS:84997764935

VL - 667

SP - 87

EP - 90

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

ID: 10319925