Functionalized aminocarboxylate moieties as linkers for coordination polymers: influence of the substituents in the dimensionality of the final structure

CrystEngComm ◽  
2014 ◽  
Vol 16 (16) ◽  
pp. 3376-3386 ◽  
Author(s):  
Francisco Fernández-Palacio ◽  
Jimmy Restrepo ◽  
Santos Gálvez ◽  
Pilar Gómez-Sal ◽  
Marta E. G. Mosquera
Keyword(s):  
Intermolecular Interaction ◽  
Coordination Polymers ◽  
Final Structure ◽  
Strong Intermolecular Interaction

The OH group in the ring hampers the generation of CPs due to the formation of strong intermolecular interaction motifs.

Intermolecular-Interaction and Mechanical Properties of MNs-Plasticizer Modified 2,4,6-Trinitrotoluene/1,3,5-Trinitrohexahydro-1,3,5-Triazine Molten-Energetic-Composite(MEC)

2015 ◽  
Vol 645-646 ◽  
pp. 252-258 ◽  
Author(s):  
Qing Ma ◽  
Mao Ping Wen ◽  
Bao Hui Zheng ◽  
Heng Jian Huang ◽  
Da Bin Liu ◽  
...  
Keyword(s):  
Intermolecular Interaction ◽  
Md Simulation ◽  
Tensile Modulus ◽  
Basis Set ◽  
Brazilian Disk ◽  
Basis Set Superposition Error ◽  
Strong Intermolecular Interaction ◽  
Brazilian Disk Test ◽  
Simulation Results ◽  
Disk Test

Intermolecular interaction of mononitrotoluenes (MNs) plasticizer with 2,4,6-trinitrotoluene (TNT) and 1,3,5-trinitrohexahydro-1,3,5-triazine (RDX) was experimentally and theoretically investigated. The basis set superposition error (BSSE) and interaction energy of TNT, RDX and plasticizers were computed at MP2/6-311++G** levels. Compared with the weak Einterbetween RDX and TNT (−1.586 kJ/mol), Einterbetween the o-nitrotoluene and TNT and RDX can increase to −131.557 kJ/mol and −48.487 kJ/mol, indicating there is strong intermolecular-interaction. SEM imagines also show that mononitrotoluene could form layered deposits in TNT and closely surround RDX crystalline. MD simulation results indicate that tensile modulus of (100) TNT and (100) RDX increases when introducing mononitrotoluene plasticizers separately, which agree with the experimental phenomenon of Brazilian disk test.

Crystal structure of Tris(N,N-dibutyldithiocarbamato)iron(III) benzene solvate

1976 ◽  
Vol 29 (9) ◽  
pp. 1899 ◽  
Author(s):  
S Mitra ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Intermolecular Interaction ◽  
Magnetic Moment ◽  
Title Compound ◽  
Lattice Site ◽  
Molecular Symmetry ◽  
Strong Intermolecular Interaction ◽  
Benzene Solvate

The crystal structure of the title compound, [Fe(CS2NBu2)3],C6H6, has been determined at 295 K from diffractometer data and refined by least squares to a residual of 0.071 for 3077 'observed' reflections. Crystals are orthorhombic, Pncn, a = 23.660(9), b = 17.331(7), c = 10.349(9) �. Unlike the unsolvated derivative, the present compound has a magnetic moment of 3.6 B.M. at 295 K. Its molecular symmetry is 2, (FeS) being 2.34, �. The role of the benzene solvent, at a lattice site, is not indicative of any strong intermolecular interaction.

Effect of Strong Intermolecular Interaction in 2D Inorganic Molecular Crystals

2021 ◽  
Author(s):  
Xin Feng ◽  
Xingliang Peng ◽  
Baixin Peng ◽  
Zexin Li ◽  
Wentao Huang ◽  
...  
Keyword(s):  
Intermolecular Interaction ◽  
Molecular Crystals ◽  
Strong Intermolecular Interaction
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