Intermolecular Interactions and Fingerprint Plots withHirshfeld Surface Analysis
Yazarlar (3)
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Orhan Büyükgüngör
Ondokuz Mayıs Üniversitesi, Türkiye
Ondokuz Mayıs Üniversitesi, Türkiye
Prof. Dr. Cem Cüneyt ERSANLI Sinop Üniversitesi, Türkiye
| Bildiri Türü | Tebliğ/Bildiri | Bildiri Dili | İngilizce |
| Bildiri Alt Türü | Tam Metin Olarak Yayınlanan Tebliğ (Uluslararası Kongre/Sempozyum) | ||
| Bildiri Niteliği | Alanında Hakemli Uluslararası Kongre/Sempozyum | ||
| Kongre Adı | 2nd International Symposium on Innovative Approaches in Scientific Studies (ISAS 2018) | ||
| Kongre Tarihi | 30-11-2018 / 02-12-2018 | ||
| Basıldığı Ülke | Türkiye | Basıldığı Şehir | Samsun |
| Bildiri Linki | file:///C:/Users/CC3BCneyt/Downloads/proceeding_book_isas2018_winter20(1).pdf | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
|
||
| Özet |
| Hirshfeld surface (HS) analysis survey the intermolecular interactions in terms of surface contribution and generating graphical representations, plotting 2D fingerprint plots, and generating electrostatic potential. HS mapped with dnorm, di, deand 2D fingerprint plots were produced with Crystal Explorer 3.1 program. The electrostatic potential surfaces are figured with red region, which is a negative electrostatic potential (hydrogen acceptors) and blue region, which is a positive electrostatic potential (hydrogen donor). For the distance from the surface to the nearest atom interior to the surface is known as di, while de represents the distance from the surface to the nearest atom exterior to the surface. The dnorm (normalized contact distance) values are mapped on to the Hirshfeld surface by using three different colors (red–blue–white), where a red spots show the shortest contacts, blue shows longer contacts and White spots are assigned to the contacts that are around the Van der Walls separation. Also, the fingerprintplots can be decomposed to highlight particular atom pair close contacts and this decomposition enables separation of contributions from different interaction types, which overlap in the full fingerprint. The fingerprint plots and molecular HS are good way fo runderstanding the contributions of various intercontacts, which help to stabilized the molecular structures. These% values suggest that th emolecular arrangement is primarily driven by these strong electrostatic attractions which are the driving force of crystal packing for studied compound. |
| Anahtar Kelimeler |
