Stabilization of non-standard conformations of the annulene rings in cyclobutadiene-framed [n]annulenes (n = 8, 10, 12, 14) and their beryllium sandwich-like complexes: a quantum chemical study
Publication type: Journal Article
Publication date: 2016-04-13
scimago Q3
wos Q2
SJR: 0.341
CiteScore: 4.3
Impact factor: 2.2
ISSN: 10400400, 15729001
Physical and Theoretical Chemistry
Condensed Matter Physics
Abstract
The structures of a series of polycyclic derivatives of [n]annulenes (n = 8, 10, 12, 14) functionalized with peripheral cyclobutadiene rings were studied using the DFT B3LYP/6-311+G(3df,2p) and M062X/6-311+G(3df,2p) methods. The compounds with n = 8 and 10 have the planar and those with n = 12, 14 saddle-shaped conformations of the central rings. Stabilization of non-standard planar forms of the hydrocarbons with central 12- and 14-membered conjugated rings may be achieved through π-complexation of C=C bonds of the cyclobutadiene fragments with beryllium atoms to afford the sandwich-like complexes with circular arrangement of beryllium centers around the perimeter of a ligand.
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Gribanova T. N., Minyaev R. M., Minkin V. I. Stabilization of non-standard conformations of the annulene rings in cyclobutadiene-framed [n]annulenes (n = 8, 10, 12, 14) and their beryllium sandwich-like complexes: a quantum chemical study // Structural Chemistry. 2016. Vol. 27. No. 4. pp. 1229-1240.
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Gribanova T. N., Minyaev R. M., Minkin V. I. Stabilization of non-standard conformations of the annulene rings in cyclobutadiene-framed [n]annulenes (n = 8, 10, 12, 14) and their beryllium sandwich-like complexes: a quantum chemical study // Structural Chemistry. 2016. Vol. 27. No. 4. pp. 1229-1240.
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TY - JOUR
DO - 10.1007/s11224-016-0748-3
UR - https://doi.org/10.1007/s11224-016-0748-3
TI - Stabilization of non-standard conformations of the annulene rings in cyclobutadiene-framed [n]annulenes (n = 8, 10, 12, 14) and their beryllium sandwich-like complexes: a quantum chemical study
T2 - Structural Chemistry
AU - Gribanova, Tatyana N.
AU - Minyaev, Ruslan M
AU - Minkin, Vladimir I.
PY - 2016
DA - 2016/04/13
PB - Springer Nature
SP - 1229-1240
IS - 4
VL - 27
SN - 1040-0400
SN - 1572-9001
ER -
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@article{2016_Gribanova,
author = {Tatyana N. Gribanova and Ruslan M Minyaev and Vladimir I. Minkin},
title = {Stabilization of non-standard conformations of the annulene rings in cyclobutadiene-framed [n]annulenes (n = 8, 10, 12, 14) and their beryllium sandwich-like complexes: a quantum chemical study},
journal = {Structural Chemistry},
year = {2016},
volume = {27},
publisher = {Springer Nature},
month = {apr},
url = {https://doi.org/10.1007/s11224-016-0748-3},
number = {4},
pages = {1229--1240},
doi = {10.1007/s11224-016-0748-3}
}
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Gribanova, Tatyana N., et al. “Stabilization of non-standard conformations of the annulene rings in cyclobutadiene-framed [n]annulenes (n = 8, 10, 12, 14) and their beryllium sandwich-like complexes: a quantum chemical study.” Structural Chemistry, vol. 27, no. 4, Apr. 2016, pp. 1229-1240. https://doi.org/10.1007/s11224-016-0748-3.