Additions and corrections

A π-stacked phenylacetylene dimer

Surajit Maity,^a Robert Sedlak,^b Matthew A. Addicoat,^c Stephan Irle,^c Pavel Hobza,*^bd and G. Naresh Patwari*^a

Phys. Chem. Chem. Phys., 2011, 13, 16706–16712 (DOI: 10.1039/C1CP20677J). Amendment published 11 November 2011.

The names of two authors (Matthew A. Addicoat and Stephan Irle) were inadvertently missed off the author list. The full author list and affiliations for this article are as follows:

Surajit Maity,^a Robert Sedlak,^b Matthew A. Addicoat,^c Stephan Irle,^c Pavel Hobza,*^bd and G. Naresh Patwari*^a

^a Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, 400076, India. E-mail:naresh@chem.iitb.ac.in

^b Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic. E-mail: pavel.hobza@uochb.cas.cz

^c Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan.

^d Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacky University, 771 46 Olomouc, Czech Republic.

The author contributions are as follows:

The problem was formulated by GNP and PH. SM performed all the experiments in consultation with GNP. RS performed all the calculations in consultation with PH, with exception of locating the F and G structures. The structures F and G were provided by MAA and SI.

The authors would also like to present some additional results, which follow:

To verify that all low energy structures had been identified, random conformers of two PHA molecules were generated using the Kick method¹ and optimised using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method² including dispersion contributions³ in conjunction with the mio-0-1 parameter set.⁴ The 100 Kick optimisations yielded 19 unique structures, many of which were high energy T-shape geometries. The seven lowest energy geometries included all five of the manually found geometries PHAD-A to PHAD-E, and two new geometries PHAD-F and PHAD-G, for which CCSD(T)/CBS energies were computed in analogy to the manually obtained compounds. To demonstrate the performance of the SCC-DFTB-D method, Table 1 lists total and interaction energies ΔE at this level of theory, without ZPE correction. The energy ordering is identical to CCSD(T)/CBS results, except for the highest energy structures PHAD-A and PHAD-B, which switch places. In general, it is found that SCC-DFTB-D overbinds π-stacked structures PHAD-A to PHAD-G by up to 10 kJ mol^-1, neglecting ZPE corrections.

Table 3: Total energies (in Hartree) and interaction energies (in kJ mol^-1) (without ZPE corrections) at the SCC-DFTB-D level of theory

References

1 M. A Addicoat and G. F. Metha, J. Comput. Chem., 2009, 30, 57.

2 M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M.Haugk, T. Frauenheim, S. Suhai, G. Seifert, Phys. Rev. B, 1998, 58, 7260.

3 Elstner, M., P. Hobza, T. Frauenheim, S. Suhai, E. Kaxiras, J. Chem. Phys., 114, 2001.

4 http://www.dftb.org

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

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