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Strong C-H/O interactions between polycyclic aromatic hydrocarbons and water: Influence of aromatic system size

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2018
Authors
Veljković, Dušan Ž.
Article (Published version)
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Abstract
Energies of C-H/O interactions between water molecule and polycyclic aromatic hydrocarbons with a different number of aromatic rings were calculated using ab initio calculations at MP2/cc-PVTZ level. Results show that an additional aromatic ring in structure of polycyclic aromatic hydrocarbons significantly strengthens C-H/O interactions. Calculated interaction energies in optimized structures of the most stable tetracene/water complex is -2.27 kcal/mol, anthracene/water is -2.13 kcal/mol and naphthalene/water is -1.97 kcal/mol. These interactions are stronger than C-H/O contacts in benzene/water complex (-1.44 kcal/mol) while C-H/O contacts in tetracene/water complex are even stronger than C-H/O contacts in pyridine/water complexes (-2.21 kcal/mol). Electrostatic potential maps for different polycyclic aromatic hydrocarbons were calculated and used to explain trends in the energies of interactions. (C) 2017 Elsevier Inc. All rights reserved.
Keywords:
Polycyclic aromatic hydrocarbons / C-H/O interactions / Hydrogen bond / Ab initio calculations
Source:
Journal of Molecular Graphics and Modelling, 2018, 80, 121-125
Publisher:
  • Elsevier Science Inc, New York
Funding / projects:
  • Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)
Note:
  • Peer reviewed manuscript: http://cherry.chem.bg.ac.rs/handle/123456789/2815
  • Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3264

DOI: 10.1016/j.jmgm.2017.12.014

ISSN: 1093-3263

PubMed: 29331729

WoS: 000428098700016

Scopus: 2-s2.0-85040250368
[ Google Scholar ]
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URI
https://cherry.chem.bg.ac.rs/handle/123456789/2112
Collections
  • Publikacije
Institution/Community
Hemijski fakultet
TY  - JOUR
AU  - Veljković, Dušan Ž.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2112
AB  - Energies of C-H/O interactions between water molecule and polycyclic aromatic hydrocarbons with a different number of aromatic rings were calculated using ab initio calculations at MP2/cc-PVTZ level. Results show that an additional aromatic ring in structure of polycyclic aromatic hydrocarbons significantly strengthens C-H/O interactions. Calculated interaction energies in optimized structures of the most stable tetracene/water complex is -2.27 kcal/mol, anthracene/water is -2.13 kcal/mol and naphthalene/water is -1.97 kcal/mol. These interactions are stronger than C-H/O contacts in benzene/water complex (-1.44 kcal/mol) while C-H/O contacts in tetracene/water complex are even stronger than C-H/O contacts in pyridine/water complexes (-2.21 kcal/mol). Electrostatic potential maps for different polycyclic aromatic hydrocarbons were calculated and used to explain trends in the energies of interactions. (C) 2017 Elsevier Inc. All rights reserved.
PB  - Elsevier Science Inc, New York
T2  - Journal of Molecular Graphics and Modelling
T1  - Strong C-H/O interactions between polycyclic aromatic hydrocarbons and water: Influence of aromatic system size
VL  - 80
SP  - 121
EP  - 125
DO  - 10.1016/j.jmgm.2017.12.014
UR  - Kon_3443
ER  - 
@article{
author = "Veljković, Dušan Ž.",
year = "2018",
abstract = "Energies of C-H/O interactions between water molecule and polycyclic aromatic hydrocarbons with a different number of aromatic rings were calculated using ab initio calculations at MP2/cc-PVTZ level. Results show that an additional aromatic ring in structure of polycyclic aromatic hydrocarbons significantly strengthens C-H/O interactions. Calculated interaction energies in optimized structures of the most stable tetracene/water complex is -2.27 kcal/mol, anthracene/water is -2.13 kcal/mol and naphthalene/water is -1.97 kcal/mol. These interactions are stronger than C-H/O contacts in benzene/water complex (-1.44 kcal/mol) while C-H/O contacts in tetracene/water complex are even stronger than C-H/O contacts in pyridine/water complexes (-2.21 kcal/mol). Electrostatic potential maps for different polycyclic aromatic hydrocarbons were calculated and used to explain trends in the energies of interactions. (C) 2017 Elsevier Inc. All rights reserved.",
publisher = "Elsevier Science Inc, New York",
journal = "Journal of Molecular Graphics and Modelling",
title = "Strong C-H/O interactions between polycyclic aromatic hydrocarbons and water: Influence of aromatic system size",
volume = "80",
pages = "121-125",
doi = "10.1016/j.jmgm.2017.12.014",
url = "Kon_3443"
}
Veljković, D. Ž.. (2018). Strong C-H/O interactions between polycyclic aromatic hydrocarbons and water: Influence of aromatic system size. in Journal of Molecular Graphics and Modelling
Elsevier Science Inc, New York., 80, 121-125.
https://doi.org/10.1016/j.jmgm.2017.12.014
Kon_3443
Veljković DŽ. Strong C-H/O interactions between polycyclic aromatic hydrocarbons and water: Influence of aromatic system size. in Journal of Molecular Graphics and Modelling. 2018;80:121-125.
doi:10.1016/j.jmgm.2017.12.014
Kon_3443 .
Veljković, Dušan Ž., "Strong C-H/O interactions between polycyclic aromatic hydrocarbons and water: Influence of aromatic system size" in Journal of Molecular Graphics and Modelling, 80 (2018):121-125,
https://doi.org/10.1016/j.jmgm.2017.12.014 .,
Kon_3443 .

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