setsci

Setsci conference indexing system

2618-6446

SET Technology

24d260af-bcea-4e2b-83e8-da7669581d24

Intermolecular Interactions and Fingerprint Plots with Hirshfeld Surface Analysis

Demircioğlu

Zeynep

Büyükgüngör

Orhan

Ersanlı

Cem Cüneyt

Sinop University Ondokuz Mayıs University

31 12 2018

3 698 700

2018

SET Technology

CC BY 4.0

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.

Hirshfeld Surface analysis, Fingerprint Plots, Intermolecularinteractions, dnorm, diand de surfaces

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