{ "article_id": 767, "public_id": "24d260af-bcea-4e2b-83e8-da7669581d24", "internal_identifier": null, "source_identifier": "39:132", "status": "published", "type": "research_article", "title": "Intermolecular Interactions and Fingerprint Plots with Hirshfeld Surface Analysis", "title_secondary": null, "abstract": "Hirshfeld surface (HS) analysis survey the intermolecular interactions in terms of surface contribution and\r\ngenerating graphical representations, plotting 2D fingerprint plots, and generating electrostatic potential. HS mapped with\r\ndnorm, di, deand 2D fingerprint plots were produced with Crystal Explorer 3.1 program. The electrostatic potential surfaces are\r\nfigured with red region, which is a negative electrostatic potential (hydrogen acceptors) and blue region, which is a positive\r\nelectrostatic potential (hydrogen donor). For the distance from the surface to the nearest atom interior to the surface is known\r\nas di, while de represents the distance from the surface to the nearest atom exterior to the surface. The dnorm (normalized contact\r\ndistance) values are mapped on to the Hirshfeld surface by using three different colors (red–blue–white), where a red spots\r\nshow the shortest contacts, blue shows longer contacts and White spots are assigned to the contacts that are around the Van der\r\nWalls separation. Also, the fingerprintplots can be decomposed to highlight particular atom pair close contacts and this\r\ndecomposition enables separation of contributions from different interaction types, which overlap in the full fingerprint. The\r\nfingerprint plots and molecular HS are good way fo runderstanding the contributions of various intercontacts, which help to\r\nstabilized the molecular structures. These % values suggest that th emolecular arrangement is primarily driven by these strong\r\nelectrostatic attractions which are the driving force of crystal packing for studied compound.  ", "language": "en", "english_title": null, "english_abstract": null, "doi": null, "doi_url": null, "resource_url": "https://www.set-science.com/a/24d260af-bcea-4e2b-83e8-da7669581d24", "pdf_url": "https://www.set-science.com/a/24d260af-bcea-4e2b-83e8-da7669581d24/pdf", "og_image": "https://www.set-science.com/assets/img/og-card-v2.png", "authors": [ { "public_id": "73b63086-2b2c-4721-8685-4b726824c306", "given": "Zeynep", "family": "Demircioğlu", "full": "Zeynep Demircioğlu", "literal": null, "orcid": null, "orcid_url": null, "email": "zdemricioglu@sinop.edu.tr", "corresponding": true, "sequence": "first", "affiliations": [ { "name": "Sinop University", "department": null, "country": null, "country_code": null, "ror": null, "ror_url": null } ] }, { "public_id": "14504612-2f24-4920-bd51-750c2aacf800", "given": "Orhan", "family": "Büyükgüngör", "full": "Orhan Büyükgüngör", "literal": null, "orcid": null, "orcid_url": null, "email": "zdemricioglu@sinop.edu.tr", "corresponding": false, "sequence": "additional", "affiliations": [ { "name": "Ondokuz Mayıs University", "department": null, "country": null, "country_code": null, "ror": null, "ror_url": null } ] }, { "public_id": "32bb6b0c-62ab-4d47-ac6d-8ca06e90c67b", "given": "Cem Cüneyt", "family": "Ersanlı", "full": "Cem Cüneyt Ersanlı", "literal": null, "orcid": null, "orcid_url": null, "email": "zdemricioglu@sinop.edu.tr", "corresponding": false, "sequence": "additional", "affiliations": [ { "name": "Sinop University", "department": null, "country": null, "country_code": null, "ror": null, "ror_url": null } ] } ], "keywords": [ "Hirshfeld Surface analysis, Fingerprint Plots, Intermolecularinteractions, dnorm, diand de surfaces" ], "translations": [ { "language": "en", "title": "Intermolecular Interactions and Fingerprint Plots with Hirshfeld Surface Analysis", "abstract": "Hirshfeld surface (HS) analysis survey the intermolecular interactions in terms of surface contribution and\r\ngenerating graphical representations, plotting 2D fingerprint plots, and generating electrostatic potential. HS mapped with\r\ndnorm, di, deand 2D fingerprint plots were produced with Crystal Explorer 3.1 program. The electrostatic potential surfaces are\r\nfigured with red region, which is a negative electrostatic potential (hydrogen acceptors) and blue region, which is a positive\r\nelectrostatic potential (hydrogen donor). For the distance from the surface to the nearest atom interior to the surface is known\r\nas di, while de represents the distance from the surface to the nearest atom exterior to the surface. The dnorm (normalized contact\r\ndistance) values are mapped on to the Hirshfeld surface by using three different colors (red–blue–white), where a red spots\r\nshow the shortest contacts, blue shows longer contacts and White spots are assigned to the contacts that are around the Van der\r\nWalls separation. Also, the fingerprintplots can be decomposed to highlight particular atom pair close contacts and this\r\ndecomposition enables separation of contributions from different interaction types, which overlap in the full fingerprint. The\r\nfingerprint plots and molecular HS are good way fo runderstanding the contributions of various intercontacts, which help to\r\nstabilized the molecular structures. These % values suggest that th emolecular arrangement is primarily driven by these strong\r\nelectrostatic attractions which are the driving force of crystal packing for studied compound.  \r\n", "keywords": [ "Hirshfeld Surface analysis, Fingerprint Plots, Intermolecularinteractions, dnorm, diand de surfaces" ] } ], "subjects": [], "subject_names": [], "published_date": "2018-12-31", "published_year": "2018", "received_date": null, "accepted_date": null, "volume": "3", "issue": null, "page_first": "698", "page_last": "700", "article_number": null, "conference": { "short_name": "ISAS2018-Winter", "full_title": "2nd International Symposium on Innovative Approaches in Scientific Studies", "name": "2nd International Symposium on Innovative Approaches in Scientific Studies", "acronym": "ISAS2018-Winter", "location": "Samsun, Türkiye", "start_date": "2018-11-30", "end_date": null, "public_id": "b8a703cc-09f7-4d5b-ae60-eb31a1050720" }, "proceedings": { "title": "2nd International Symposium on Innovative Approaches in Scientific Studies", "series_title": "Setsci conference indexing system", "publisher": "SET Technology", "isbn": null, "eisbn": null, "issn": "2618-6446", "eissn": null, "doi": null, "doi_prefix": null, "slug": "setsci-volume-3-2018-legacy-39", "public_id": "641f522e-9cf0-4c89-be17-c6037f3d1bca", "url": "https://www.set-science.com/p/setsci-volume-3-2018-legacy-39" }, "license": { "name": "CC BY 4.0", "url": "https://creativecommons.org/licenses/by/4.0/", "code": "CC-BY-4.0", "open_access": true }, "copyright": { "holder": "SET Technology", "year": "2018" }, "funding_statement": null, "funders": [], "references": [ { "order": 1, "raw": "S.K. Wolff, D.J. Grimwood, J.J. McKinnon, M.J. Turner, D. Jayatilaka , M.A. Spackman, Crystal Explorer (Version 3.0), University of Western Australia, 2012 .", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null }, { "order": 2, "raw": "S.K. Seth, ‘’ Tuning the formation of MOFs by pH influence: X-ray structural variations and Hirshfeld surface analyses of with cadmium chlorid,‘’ Cryst. Eng. Comm., vol. 15, pp. 1772, 2013.", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null }, { "order": 3, "raw": "S.K. Seth,’’ Structural elucidation and contribution of intermolecular interactions in O-hydroxy acyl aromatics: Insights from X-ray and Hirshfeld surface analysis,‘’ J. Mol. Struct., vol. 70, pp. 1064, 2014.", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null }, { "order": 4, "raw": "S.K. Wolff, D.J. Grimwood, J.J. McKinnon, D. Jayatilaka, M.A. Spackman, Crystal Explorer 3.1, University of Western Australia, Perth, Australia, 2012.", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null }, { "order": 5, "raw": "F.L. Hirshfeld, ‘’ Bonded-atom fragments for describing molecular charge densities,’’ Theor. Chim.Acta, vol. 44, pp. 129, 1977.", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null }, { "order": 6, "raw": "S.M. Soliman, J. Albering, and M.A.M. Abu-Youssef, ‘’ Structural Analyses of Two New Highly Distorted Octahedral Copper(II) Complexes with Quinoline: Type Ligands; Hirshfeld, AIM and NBO studies,’’ Polyhedron, vol. 127, pp. 36-50,2017.", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null }, { "order": 7, "raw": "M.A. Spackman, P.G. Byrom, ‘’ A novel definition of a molecule in a crystal, ‘’Chem. Phys. Lett.,vol. 267, pp. 215, 1997.", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null }, { "order": 8, "raw": "A. Parkin, G. Barr, W. Dong, C.J. Gilmore, D. Jayatilaka, J.J. Mckinnon, M.A. Spackman, and C.C. Wilson, ‘’ Comparing entire crystal structures: structural genetic fingerprinting,‘’Cryst. Eng. Comm., vol. 9 pp. 648, 2007.", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null } ], "statements": { "acknowledgements": null, "conflict_of_interest": null, "data_availability": null, "ai_disclosure": null }, "credit": [], "history": { "published": "2018-12-31" } }