Приказ основних података о документу
Strong C-H/O interactions between polycyclic aromatic hydrocarbons and water: influence of aromatic system size
dc.creator | Veljković, Dušan Ž. | |
dc.date.accessioned | 2019-02-01T10:15:19Z | |
dc.date.available | 2019-12-21 | |
dc.date.issued | 2018 | |
dc.identifier.issn | 1093-3263 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/2815 | |
dc.description.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. | sr |
dc.language.iso | en | sr |
dc.publisher | Elsevier | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | sr |
dc.rights | embargoedAccess | sr |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.source | Journal of Molecular Graphics and Modelling | sr |
dc.subject | polycyclic aromatic hydrocarbons | sr |
dc.subject | C-H/O interactions | sr |
dc.subject | hydrogen bond | sr |
dc.subject | ab initio calculations | sr |
dc.title | Strong C-H/O interactions between polycyclic aromatic hydrocarbons and water: influence of aromatic system size | sr |
dc.type | article | sr |
dc.rights.license | BY-NC-ND | sr |
dcterms.abstract | Вељковић, Душан Ж.; | |
dc.citation.volume | 80 | |
dc.citation.spage | 121 | |
dc.citation.epage | 125 | |
dc.identifier.wos | 000428098700016 | |
dc.identifier.doi | 10.1016/j.jmgm.2017.12.014 | |
dc.citation.rank | M22 | |
dc.identifier.pmid | 29331729 | |
dc.description.other | This is the peer-reviewed version of the article: Veljković, Dušan Ž., 2018. Strong C-H/O interactions between polycyclic aromatic hydrocarbons and water: Influence of aromatic system size. Journal of Molecular Graphics and Modelling. 80, 121–125. [https://doi.org/10.1016/j.jmgm.2017.12.014] | |
dc.description.other | Supplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3264] | |
dc.type.version | acceptedVersion | sr |
dc.identifier.scopus | 2-s2.0-85040250368 | |
dc.identifier.fulltext | https://cherry.chem.bg.ac.rs/bitstream/id/6502/Manuscript_Veljkovic_JMGM_2017_2-2-11-2-11.pdf |