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SETSCI - Volume 3 (2018)
ISAS2018-Winter - 2nd International Symposium on Innovative Approaches in Scientific Studies, Samsun, Turkey, Nov 30, 2018

Intermolecular Interactions and Fingerprint Plots with Hirshfeld Surface Analysis (ISAS2018-Winter_132)
Zeynep Demircioğlu1*, Orhan Büyükgüngör2, Cem Cüneyt Ersanlı3
1Sinop University, Sinop, Turkey
2Ondokuz Mayıs University, Samsun, Turkey
3Sinop University, Sinop, Turkey
* Corresponding author: zdemricioglu@sinop.edu.tr
Published Date: 2019-01-14   |   Page (s): 698-700   |    9     3

ABSTRACT 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.  
KEYWORDS Hirshfeld Surface analysis, Fingerprint Plots, Intermolecularinteractions, dnorm, diand de surfaces
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