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

作者：Kulkarni Chidambar; Reddy Sandeep Kumar; George Subi J; Balasubramanian Sundaram^*

来源：Chemical Physics Letters, 2011, 515(4-6): 226-230.

DOI：10.1016/j.cplett.2011.09.028

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.

• 出版日期2011-10-27