Kulkarni, Chidambar ; Reddy, Sandeep Kumar ; George, Subi J. ; Balasubramanian, Sundaram (2011) Cooperativity in the stacking of benzene-1,3,5-tricarboxamide: the role of dispersion Chemical Physics Letters, 515 (4-6). pp. 226-230. ISSN 0009-2614
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.cplett.2011.09.028
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 79858 |
| Deposited On: | 30 Jan 2012 04:53 |
| Last Modified: | 30 Jan 2012 04:53 |
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