In this paper, NMR and QTAIM analysis for three substituted of T2SA complex was investigated in the gas and four solvents at DFT level. Intermolecular O–H…N hydrogen bonds between 1,2,4,5-Tetrazine and Sulphurous acids enhance the stability of complex.1,2,4,5-Tetrazine is a highly reactive diene for [4+2] inverse-Diels–Alder cycloaddition processes and an excellent precursor to attain the pyrid...

the crystal structure of the title schiff base complex is obtained by single-crystal x-ray diffraction data.the solid state structure determination reveals that the coordination geometry around the copper(ii) center istetrahedrally distorted square-planar. the crystal packing shows one dimensional infinite chains which arisesfrom the intermolecular interaction and stabilize the crystal packing.

The crystal structure of the title Schiff base complex is obtained by single-crystal X-ray diffraction data.The solid state structure determination reveals that the coordination geometry around the copper(II) center istetrahedrally distorted square-planar. The crystal packing shows one dimensional infinite chains which arisesfrom the intermolecular interaction and stabilize the crystal packing.

The thermodynamics of self-assembling systems are discussed in terms of the chemical interactions and the intermolecular forces between species. It is clear that there are both theoretical and practical limitations on the dimensions and the structural regularity of these systems. These considerations are made with reference to the microphase separation that occurs in block copolymer (BCP) syste...

The new complex of [H2en][Cu(pydc)2].2H2O (1) (where H2en and pydc are ethylenediammonium and 2,6-pyridinedicarboxylate, respectively) was synthesized by the reaction of a mixture of ethylenediamine (en) and 2,6-pyridinedicarboxylic acid (H2pydc) in a mixture of CH3OH/H2O as solvent. This complex was fully characterized by elemental analysis, IR, UV–Vis spectroscopy as well as single-crystal X-...

A vanadyl(iv) complex, K2V(O)(dtoym)2, forms polymeric interactions via intermolecular dative bonds; the intermolecular dative interaction is tuned by changes of the ligand planarity and counter cations of the vanadyl complex.

In the present work, the sensitivity to the moisture (hygroscopisity) is studied for 3,4-dinitropyrazole (DNP) as a famous energetic molecule. All of the DNP-H2O complex systems (1-3) as well as individual molecules were optimized and bond lengths, bond angles, dihedral angles, charge transfer and stability via NBO analysis, corrected interaction energies with ZPE + BSSE and hydrogen bonds anal...

The infrared photodissociation spectrum of the degenerate asymmetric CH stretch (n3) vibration of the CH3 –He ionic complex has been recorded. The rotational structure and vibrational frequency of the observed transition are consistent with a p-bonded C3v cluster geometry where the He ligand is attached to the 2pz orbital of the central C atom of CH3 1 . The intermolecular bond in the ground vi...