Russian Journal of Physical Chemistry A, volume 87, issue 8, pages 1342-1348
Using the DFT-D method to describe dispersion interactions in systems of weakly-bonded Xe-aromatic molecules
Publication type: Journal Article
Publication date: 2013-07-06
Quartile SCImago
Q4
Quartile WOS
Q4
Impact factor: 0.7
ISSN: 00360244, 1531863X
Physical and Theoretical Chemistry
Abstract
The optimum version of the DFT-D class of methods (BHHLYP-D2, 6-31G*) is chosen to describe binding in a Xe-phenol system with the aim of subsequent KM/MM calculations for complex Xe-containing protein systems. It is shown that the stability of the Xe-phenol system is due to weak dispersion interactions not described in conventional approaches using the density functional. The MP2 approach using the (aug)-cc-pVTZ basis and Stuttgart pseudopotential, which yield the best reproduction of the characteristics of a Xe2 xenon dimer, is chosen as the reference standard. It is noted that the 2010 DFT-D3 methods underestimate the binding energy by a factor of nearly three, while DFT methods without dispersion corrections do not reproduce the stability of Xe2 and Xe-phenol systems. It is found that in the best version of calculations, BHHLYP-D2, the binding energy in Xe-phenol complex is estimated to be 2.7 kcal/mol versus the 3.1 kcal/mol found using the comparative approach. It is concluded that BHHLYP-D2 adequately reproduces the difference between the two conformers of the Xe-phenol complex and trend toward an increase in binding energy in the series of aromatic amino acids (phenylalanine, tyrosine, and tryptophan). DFT-D can also indicate the existence of excess conformers that are missing in systems according to more precise descriptions (MP2/(aug)-cc-pVTZ).
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Andriichenko N. N., Ermilov A. Using the DFT-D method to describe dispersion interactions in systems of weakly-bonded Xe-aromatic molecules // Russian Journal of Physical Chemistry A. 2013. Vol. 87. No. 8. pp. 1342-1348.
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Andriichenko N. N., Ermilov A. Using the DFT-D method to describe dispersion interactions in systems of weakly-bonded Xe-aromatic molecules // Russian Journal of Physical Chemistry A. 2013. Vol. 87. No. 8. pp. 1342-1348.
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TY - JOUR
DO - 10.1134/S0036024413080062
UR - https://doi.org/10.1134%2FS0036024413080062
TI - Using the DFT-D method to describe dispersion interactions in systems of weakly-bonded Xe-aromatic molecules
T2 - Russian Journal of Physical Chemistry A
AU - Andriichenko, N N
AU - Ermilov, A.Yu.
PY - 2013
DA - 2013/07/06 00:00:00
PB - Pleiades Publishing
SP - 1342-1348
IS - 8
VL - 87
SN - 0036-0244
SN - 1531-863X
ER -
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@article{2013_Andriichenko,
author = {N N Andriichenko and A.Yu. Ermilov},
title = {Using the DFT-D method to describe dispersion interactions in systems of weakly-bonded Xe-aromatic molecules},
journal = {Russian Journal of Physical Chemistry A},
year = {2013},
volume = {87},
publisher = {Pleiades Publishing},
month = {jul},
url = {https://doi.org/10.1134%2FS0036024413080062},
number = {8},
pages = {1342--1348},
doi = {10.1134/S0036024413080062}
}
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Andriichenko, N. N., and A.Yu. Ermilov. “Using the DFT-D method to describe dispersion interactions in systems of weakly-bonded Xe-aromatic molecules.” Russian Journal of Physical Chemistry A, vol. 87, no. 8, Jul. 2013, pp. 1342-1348. https://doi.org/10.1134%2FS0036024413080062.
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