HIRSHFELD SURFACE ANALYSIS
Crystal structure and Hirshfeld surface analysis of N,N′ bis(3 tert butyl 2 hydroxy 5 methylbenzylidene)ethane 1,2 diamine
... dimers. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H H ...
11
Crystal structure and Hirshfeld surface analysis of pulcherrin J
... In the crystal, the molecules are connected by O2— H2A O1 i interactions to generate C(8) chains propagating in the [100] direction. (Table 1, Fig. 2). The Hirshfeld surface analysis (Spackman et ...
11
Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1 methyl 3 (prop 2 yn 1 yl) 2,3 dihydro 1H 1,3 benzodiazol 2 one
... the Hirshfeld surface analysis and the inter- molecular interaction energies and the density functional theory (DFT) computational calculations carried out at the B3LYP/6–311 G(d,p) level for ...
11
Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethylenediamine and non coordinated benzoate
... compound, Hirshfeld surface analysis (Hirshfeld, 1977) was carried out by using ...The Hirshfeld surface of the title complex plotted over d norm is shown in ...
20
(2Z) 3 Hydroxy 1 (pyridin 2 yl) 3 (pyridin 3 yl)prop 2 en 1 one: crystal structure and Hirshfeld surface analysis
... All of the mentioned dipyridyl ligands can be conveniently prepared by the Claisen condensation of an acetylpyridine with a pyridine carboxylic ester. The title compound, (I), has not previously been reported, but was ...
9
Crystal structure and Hirshfeld surface analysis of 3 cyanophenylboronic acid
... network. Hirshfeld surface analysis shows that van der Waals interactions constitute a further major contribution to the intermolecular interactions, with H H contacts accounting for ...
7
Crystal structure and Hirshfeld surface analysis of diaquabis(isonicotinamide κN)bis(2,4,6 trimethylbenzoato κO1)nickel(II) dihydrate
... Ni ion occupies a crystallographically imposed centre of symmetry and is coordinated by two O atoms from the carboxylate groups of two 2,4,6- trimethylbenzoate (TMB) ligands [Ni—O = 2.0438 (12) A ˚ ], two N atoms from ...
11
Crystal structure and Hirshfeld surface analysis of two 5,11 methanobenzo[g][1,2,4]triazolo[1,5 c][1,3,5]oxadiazocine derivatives
... using Hirshfeld surface analysis and two-dimensional fingerprint plots, and the molecular electrostatic potential surface was also ...The Hirshfeld surface analysis of I ...
16
Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3 cyclohexanebis(methylammonium): [3 (azaniumylmethyl)cyclohexyl]methanaminium dinitrate
... , was obtained by a reaction between 1,3-cyclo- hexanebis(methylamine) and nitric acid. The cyclohexane ring of the organic cation is in a chair conformation with the methylammonium substituents in the equatorial ...
11
Crystal structure and Hirshfeld surface analysis of (Z) 6 [(2 hydroxy 5 nitroanilino)methylidene] 4 methylcyclohexa 2,4 dien 1 one
... direction. Hirshfeld surface analysis, two- dimensional fingerprint plots and the molecular electrostatic potential surfaces were used to analyse the intermolecular interactions present in the ...
9
Hirshfeld Surface Analysis of Phthalyl Sulfacetamide
... through Hirshfeld surfaces, a powerful tool for elucidating molecular crystal structures ...[9]. Hirshfeld surface is a space partitioning construct that summarizes the crystal packing into a single ...
5
Crystal structure and Hirshfeld surface analysis of (Z) 6 [(2 hydroxy 4 methylanilino)methylidene] 4 methylcyclohexa 2,4 dien 1 one
... (201). Hirshfeld surface analysis, two-dimensional fingerprint plots and the molecular electrostatic potential surfaces were used to analyse the intermolecular interactions, indicating that the most ...
8
Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E) N′ (3 hydroxy 4 methoxybenzylidene)nicotinohydrazide monohydrate
... intermolecular N—H O, C—H O, O—H O and O—H N hydrogen- bonding interactions, leading to the formation of a supramolecular framework. A Hirshfeld surface analysis indicates that the most important ...
8
N,N′ Bis(pyridin 4 ylmethyl)oxalamide benzene monosolvate: crystal structure, Hirshfeld surface analysis and computational study
... The two-dimensional fingerprint plots were generated for overall (I) as well as its individual molecules to quantify the close contacts identified through the Hirshfeld surface analysis, see Fig. ...
11
Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E) 4 bromo N′ (2,3 dichlorobenzylidene)benzohydrazide
... Schiff bases are nitrogen-containing compounds that were first obtained by the condensation reactions of aromatic amines and aldehydes (Schiff, 1864). A wide range of these compounds, with the general formula RHC NR1 (R ...
8
Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E) 4 bromo N′ (4 methoxybenzylidene)benzohydrazide
... surface, correspond to the N—H O and C—H O inter- actions. Two-dimensional fingerprint plots from Hirshfeld surface analysis (Fig. 5) provide information about the inter- molecular contacts ...
8
Crystal Structure and Hirshfeld Surface Analysis of 4 Nitrophenyl Isocyanate
... studies.Further, Hirshfeld surface analysis including d norm surfaces and 2D Fingerprint plots were performed and the results of the analysis are ...
5
m Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis
... m-Xylylenediaminum compounds have been intensively investigated due to their good antimicrobial activity against various antibacterial and antifungal species (Murugesan et al., 2015). Sequestration of carbon dioxide by ...
8
Crystal structure and Hirshfeld surface analysis of (E) 2,4 di tert butyl 6 [(3 chloro 4 methylphenylimino)methyl]phenol
... structure. Hirshfeld surface analysis and two dimensional fingerprint plots were used to analyse the intermolecular interactions present in the crystal, indicating that the most important ...
9
Crystal structure and Hirshfeld surface analysis of 1,2 bis(2′,6′ diisopropoxy [2,3′ bipyridin] 6 yl)benzene
... arranged. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the molecular packing is dominated by van der Waals interactions between neighbouring H atoms, as well as by ...
14