Stabilization of planar four-coordinate boron, carbon, and silicon atoms in borane clusters: A quantum-chemical study

被引：13

作者：

Gribanova, TN ^{[1
]}

Minyaev, RM ^{[1
]}

Minkin, VI ^{[1
]}

机构：

[1] Rostov State Univ, Inst Phys & Organ Chem, Rostov Na Donu 344006, Russia

来源：

RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2005年 / 75卷 / 10期

基金：

俄罗斯基础研究基金会;

关键词：

D O I：

10.1007/s11176-005-0482-9

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Stability of a series of neutral and charged borane clusters containing planar four-coordinate boron centres was predicted by the density functional theory DFT (B3LYP/6-311+G**). The possibility of the modification of these systems to obtain new stable compounds with planar four-coordinate carbon and silicon atoms was examined. The calculations show that the substituted systems should be more stable than the isoelectronic boron analogs.

引用

页码：1651 / 1658

页数：8

共 26 条

[1] Stabilization of Planar Four-Coordinate Boron, Carbon, and Silicon Atoms in Borane Clusters: A Quantum-Chemical Study
T. N. Gribanova
R. M. Minyaev
V. I. Minkin
Russian Journal of General Chemistry, 2005, 75 : 1651 - 1658
[2] Quantum-chemical calculations of NMR chemical shifts of organic molecules: VI. Accuracy of DFT calculations of 29Si chemical shifts of four-coordinate silicon compounds
Chernyshev, K. A.
Krivdin, L. B.
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY, 2012, 48 (12) : 1518 - 1525
[3] Quantum-chemical calculations of NMR chemical shifts of organic molecules: VI. Accuracy of DFT calculations of 29Si chemical shifts of four-coordinate silicon compounds
K. A. Chernyshev
L. B. Krivdin
Russian Journal of Organic Chemistry, 2012, 48 : 1518 - 1525
[4] Quantum-Chemical Study of Phosphorus Effect on Properties of Small Silicon Clusters
Kodlaa, Adnan
JORDAN JOURNAL OF CHEMISTRY, 2009, 4 (02) : 143 - 154
[5] Planar tetracoordinated nitrogen in boron-containing compounds: a theoretical quantum-chemical study
Gribanova, TN
Minyaev, RM
Minkin, VI
MENDELEEV COMMUNICATIONS, 2002, (05) : 170 - 172
[6] Quantum-chemical study of the structure and stability of polymolecular nitrogen, argon, and carbon monoxide clusters
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Minyaev, R. M.
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Minkin, V. I.
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY, 2016, 61 (10) : 1281 - 1291
[7] Quantum-chemical study of the structure and stability of polymolecular nitrogen, argon, and carbon monoxide clusters
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R. M. Minyaev
V. A. Gurashvili
V. I. Minkin
Russian Journal of Inorganic Chemistry, 2016, 61 : 1281 - 1291
[8] The quantum-chemical estimation of the effect of phosphorus atoms on the electron acceptor properties of aluminum- and boron-containing zeolite clusters
Kubasov A.A.
Kitayev L.E.
Malyshev S.V.
Novakovskaya Y.V.
Moscow University Chemistry Bulletin, 2010, 65 (5) : 279 - 284
[9] Stabilization of boron clusters with classical fullerene structures by combined doping effect: a quantum chemical study
Gribanova, Tatyana N.
Minyaev, Ruslan M.
Minkin, Vladimir I.
STRUCTURAL CHEMISTRY, 2018, 29 (01) : 327 - 340
[10] Stabilization of boron clusters with classical fullerene structures by combined doping effect: a quantum chemical study
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Ruslan M. Minyaev
Vladimir I. Minkin
Structural Chemistry, 2018, 29 : 327 - 340

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