Cooperativity in the stacking of benzene-1,3,5-tricarboxamide: The role of dispersion

被引：39

作者：

Kulkarni, Chidambar ^{[1
,2
]}

Reddy, Sandeep Kumar ^{[1
]}

George, Subi J. ^{[2
]}

Balasubramanian, Sundaram ^{[1
]}

机构：

[1] Jawaharlal Nehru Ctr Adv Sci Res, Mol Modelling Lab, Chem & Phys Mat Unit, Bangalore 560064, Karnataka, India

[2] Jawaharlal Nehru Ctr Adv Sci Res, Supramol Chem Lab, New Chem Unit, Bangalore 560064, Karnataka, India

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 515卷 / 4-6期

关键词：

DENSITY-FUNCTIONAL CALCULATIONS; PI-STACKING; CHARGES; APPROXIMATION; AMPLIFICATION; POLARIZATION; PRINCIPLE; CHIRALITY; ARENES;

D O I：

10.1016/j.cplett.2011.09.028

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Quantum chemical calculations have been carried out to study the stacking and cooperativity in oligomers of benzene-1,3,5-tricarboxamide (BTA). Comparison between density functional theory (DFT) and SCS-MP2/cc-PVTZ level calculations for a dimer indicates the significant contribution of dispersive interactions in this system. Oligomers up to a decamer have thus been studied with DFT augmented by empirical van der Waals corrections. The stabilisation energy of the stack improves with oligomer size and a converged value of -27.1 kcal/mol is estimated. The presence of cooperativity in the system is reflected in a variety of structural parameters of the stack. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：226 / 230

页数：5

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