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.
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页码：226 / 230
页数：5
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