1 research outputs found
<span style="font-size:11.0pt;mso-bidi-font-size: 10.0pt;font-family:"Times New Roman";mso-fareast-font-family:"Times New Roman"; letter-spacing:-.1pt;mso-ansi-language:EN-GB;mso-fareast-language:EN-US; mso-bidi-language:AR-SA" lang="EN-GB">Intermolecular interaction in the benzene-Ar<sub>n</sub> and benzene dimer van der Waals complexes: DFT analysis of the charge distribution and electric response properties</span>
19-27The performance of the
DFT/B-97-D and <span style="font-family:Symbol;mso-ascii-font-family:
" times="" new="" roman";mso-hansi-font-family:"times="" roman";letter-spacing:-.1pt;="" mso-char-type:symbol;mso-symbol-font-family:symbol"="" lang="EN-GB">wB97-D methods to reproduce
the isotropic non-bonded interaction and the electric response properties in
the benzene–argon and the π-π interaction in the benzene dimer have been
studied. The PES for the interaction of benzene and argon with all possible Arn-benzene
(n = 1, 2) conformations has been
explored. Results indicate that the <span style="font-family:
Symbol;mso-ascii-font-family:" times="" new="" roman";mso-hansi-font-family:"times="" roman";="" letter-spacing:-.1pt;mso-char-type:symbol;mso-symbol-font-family:symbol"="" lang="EN-GB">wB97-XD method
is capable of reproducing well positions and depths for the studied benzene-Ar
and benzene-benzene clusters to a high degree of accuracy and compare well with
the experimental and best benchmark calculations. Satisfactory results have
also been obtained for the benzene-X (X = He, Ne and Kr) clusters. The features
of the charge density distributions of the studied benzene-Ar van der Waal complexes have been
analyzed by calculating the dipole and higher multipole moments and the static
polarizibility, its anistropic part and the interaction polarizibility. Trends
and relationships to the dispersion interaction energy are suggested. Natural
bond orbital analyses of the benzene-Arn vdw complexes show clearly
that all carbon valence orbitals are over-populated by about 21% at the expense
of the hydrogen atoms valence orbitals. These data also indicate that argon
behaves as electron donor in the Ar-benzene vdw complex, and hence, the slight
positive charge on argon is at on the expense of its valence (non-bonding) p-orbitals.
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