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Title: Phenylacetylene dimer: Ab initio and DFT study
Authors: PATWARI, GN
Keywords: Pi-Pi And H-Pi Interactions
Binding Energy
Symmetry Adapted Perturbation Theory
Ccsd(T)/Cbs Binding Energies
Dispersion Energy
Issue Date: 2013
Citation: CHEMICAL PHYSICS, 415150-155
Abstract: Phenylacetylene (PHA) consists of two substantially different subunits: the phenyl ring (aromatic) and the acetylenic (aliphatic) moiety. Both groups are represented by relatively high electron density caused by highly delocalized pi-electron clouds. Here, we performed a detailed analysis of the phenylacetylene dimer which is characterized by a variety of non-covalent interactions like pi-pi stacking and H-pi hydrogen bonds. We carried out geometry optimization of the phenylacetylene dimer at the counterpoise corrected MP2, MP2, B97D, omega B97X-D, M06-2X, and B3LYP levels of theory. For all the optimized structures, we calculated harmonic vibrational frequencies to assure that all the conformers are local/global minimum energy structures. Different levels of calculation predict different structures. Thus, for important structures, we computed binding energies at the complete basis set limit (CBS) of CCSD(T) theory. We conclude the antiparallel structure is the most stable. The formation of the phenylacetylene dimer is mainly driven by dispersion forces, however, the electrostatic interactions are also significant, which is confirmed by SAPT-DFT calculations. Hobza et al. reported counterpoise corrected MP2 results; however, we focus on DFT results. Crown Copyright (C) 2013 Published by Elsevier B.V. All rights reserved.
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