15th Iranian chemistry conferences , 2011-09-04

Title : ( The molecular structure and quantitative analysis of intermolecular interactions with Hirshfeld surfaces )

Authors: Mehdi Ahmadi , Yousef Ebrahimipour , Reza Takjoo ,

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The distorted octahedral complexes of Mn(L)21, [Co(L)2]NO32 and Ni(L)23 were synthesized by the reaction of S-allyl-3-(2-pyridylmethylene) dithiocarbazate (HL) with appropriate metal salts (Mn(CH3COO)2. 4H2O, Co(NO3)2. 6H2O and Ni(CH3COO)2. 4H2O, respectively) with a 1:2 molar ratio. The compounds were characterized by elemental analysis, molar conductivity, FT-IR, 1H NMR and UV–Vis spectroscopy. 1 and 3 are neutral complexes, while 2 is cationic with nitrate as the counter ion. Single crystal X-ray diffraction analysis shows that bis-chelate complexes have distorted octahedral geometries in which two ligands in thiolate tautomeric form coordinate to the metal center through N atoms of the pyridine and imino moieties and one S tom.Enhancements to the properties based on Hirshfeld surfaces enable quantitative comparisons between contributions to crystal packing from various types of intermolecular contacts. The main intermolecular interactions in 1 are presented as N···H-C (5.3%), S···H-C (15.4%) and π···π stacking (1.8%). In compound 2 the interactions such as C-H···N (5%), N···H-C (5.5%), C-H···S (9.2%), and S···C-H (15.2%) has been seen. Finally, in compound 3, the interactions of π···π (3.1%), S···S (3.4%), and C···H-C (8.6%) has been determined (Fig. 1).

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@inproceedings{paperid:1023883,
author = {Mehdi Ahmadi and Yousef Ebrahimipour and Takjoo, Reza},
title = {The molecular structure and quantitative analysis of intermolecular interactions with Hirshfeld surfaces},
booktitle = {15th Iranian chemistry conferences},
year = {2011},
location = {IRAN},
keywords = {-},
}

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%0 Conference Proceedings
%T The molecular structure and quantitative analysis of intermolecular interactions with Hirshfeld surfaces
%A Mehdi Ahmadi
%A Yousef Ebrahimipour
%A Takjoo, Reza
%J 15th Iranian chemistry conferences
%D 2011

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