QUANTUM-CHEMICAL INVESTIGATION OF THE COMPLEXATION OF TITANOCENE DICHLORIDE WITH C20 AND M+@C20 (M+ = Li, Na, K) CAGES

被引：4

作者：

Ghiasi, R. ^{[1
]}

Rahimi, M. ^{[2
]}

Ahmadi, R. ^{[3
]}

机构：

[1] Islamic Azad Univ, East Tehran Branch, Fac Basic Sci, Dept Chem, Tehran, Iran

[2] Islamic Azad Univ, Arak Branch, Fac Basic Sci, Dept Chem, Arak, Iran

[3] Islamic Azad Univ, Yadegar Emam Branch, Fac Basic Sci, Dept Chem, Tehran, Iran

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2020年 / 61卷 / 11期

关键词：

titanocene dichloride; C-20 and M@C-20 cages; thermodynamics; electrophilicity-based charge transfer (ECT); quantum theory of atoms in molecules (QTAIM); GAUSSIAN-BASIS SETS; MOLECULAR CALCULATIONS; ELECTRONIC-PROPERTIES; SMALLEST FULLERENE; CARBON; METAL; FULVENES; DFT; SPECTROSCOPY; STABILITY;

D O I：

10.1134/S0022476620110025

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

In this study, the interaction of titanocene dichloride with C-20 and M+@C-20 (M+ = Li+, Na+, K+) cages is investigated using quantum mechanical methods. The M06-2X functional and the 6-311G(d,p) basis set are applied in these calculations. The bonding interactions between the C-20 and M+@C-20 clusters with the titanocene dichloride complex are examined through the energy decomposition analysis. The charge transfer between fragments is illustrated by the electrophilicity-based charge transfer (ECT). Also, the thermodynamic parameters of these interactions are calculated. Finally, the quantum theory of atoms in molecules analysis is used to assess BCP(C-Cl) within the C-20 and M+@C-20 horizontal ellipsis titanocene dichloride complexes.

引用

页码：1681 / 1690

页数：10

共 8 条

[1] QUANTUM-CHEMICAL INVESTIGATION OF THE COMPLEXATION OF TITANOCENE DICHLORIDE WITH C20 AND M+@C20 (M+ = Li, Na, K) CAGES
R. Ghiasi
M. Rahimi
R. Ahmadi
Journal of Structural Chemistry, 2020, 61 : 1681 - 1690
[2] The Effect of Superalkali M3O (M = Li, Na and K) on Structure, Electrical and Nonlinear Optical Properties of C20 Fullerene Nanocluster
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[4] Ground and excited electronic structures of metal encapsulated nanocages: the cases of endohedral M@C20H20 (M = K, Rb, Ca, Sr) and M@C36H36 (M = Na, K, Rb)
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[7] Remarkable nonlinear optical response of Mn@C20 (M = Na & K and n=1-6); a DFT outcome
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[8] Alkali Metal-Ion Binding by a Model Macrocycle Containing a C-I<middle dot><middle dot><middle dot>N Halogen Bonded Network: A DFT Study of C-I<middle dot><middle dot><middle dot>M+ and N<middle dot><middle dot><middle dot>M+ Binding Interactions, M+ = Li+, Na+, K+, and Rb+
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