Strong C-H/O interactions between polycyclic aromatic hydrocarbons and water: Influence of aromatic system size
Samo za registrovane korisnike
2018
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
Polycyclic aromatic hydrocarbons / C-H/O interactions / Hydrogen bond / Ab initio calculationsIzvor:
Journal of Molecular Graphics and Modelling, 2018, 80, 121-125Izdavač:
- Elsevier Science Inc, New York
Finansiranje / projekti:
- Nekovalentne interakcije pi-sistema i njihova uloga u molekulskom prepoznavanju (RS-MESTD-Basic Research (BR or ON)-172065)
Napomena:
- 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
Kolekcije
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - 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 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" }
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
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 .
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 . .