Deoxyribonucleic acid (DNA) is an important molecular target for anti-cancer agents due to its involvement in gene expression and protein synthesis which are fundamental steps in cell division and growth. A number of antineoplastic agents interfere with DNA and hence disturb the cell cycle. Compounds including planar aromatic rings are privileged scaffolds in binding to the DNA. This characteri...

Biological structures are stabilized by a variety of noncovalent interactions, such as hydrogen bonds, π –stacking, salt bridges or hydrophobic interactions. Besides hydrogen bonds and π– stacking, cation–π interactions between aromatic rings and positively charged groups have emerged as one of the most important interactions in structural biology. Although the role and energetic characteristic...

This paper reports on the structural studies of 3–phenyl propyl and 9–benzyloxynonanyl self–assembled monolayers (SAMs) on Si(100). Surface compositional analysis of both SAMs reveal they are robust and do not undergo oxidation over extended periods. Scanning tunneling microscopy reveals that both SAMs exhibit dense layers which is attributed to the π−π stacking between the phenyl rings. The C9...

The electrostatic model, which is widely used to explain π-involved interactions, gives an intuitive picture of these intermolecular interactions and has successfully predicted many phenomena in recent decades. Still, this simple model faces problems in certain cases and it has come under fire in previous studies on π-π stacking interactions. Here, employing ab initio calculations, we have iden...

Tetracycline (TC) is a broad spectrum of antibiotic which is used to cure infectious diseases and cancer. It can cause harmful side effects due to its high absorption in all organs. On the other hand graphene is appropriate to carry drug and release it to special target, organ or cell. It may decrease the side effects of the drug dramatically by using low dosage of medicine. Graphene oxide (GO)...

Deoxyribonucleic acid (DNA) is an important molecular target for anti-cancer agents due to its involvement in gene expression and protein synthesis which are fundamental steps in cell division and growth. A number of antineoplastic agents interfere with DNA and hence disturb the cell cycle. Compounds including planar aromatic rings are privileged scaffolds in binding to the DNA. This characteri...

N-Nitramino/N-oxyl functionalization strategies were employed to investigate structure-property relationships of energetic materials. Based on single-crystal diffraction data, π-π stacking of pyrazole backbones can be tailored effectively by energetic functionalities, thereby resulting in diversified energetic compounds. Among them, hydroxylammonium 4-amino-3,5-dinitro-1H-pyrazol-1-olate and di...

In the title compound, (C(7)H(11)N(2))(2)[ZnCl(4)], [ZnCl(4)](2-) anions and 4-(dimethyl-amino)-pyridinium cations are held together by various inter-molecular inter-actions including Coulombic attraction, hydrogen bonding and π-π stacking inter-actions. Three Cl atoms of the [ZnCl(4)](2-) tetra-hedron act as acceptors in N-H⋯Cl hydrogen bonds. The hydrogen bonds, both of which are bifurcated, ...

Two multi-component coordination compounds of Mn(II), viz. [Mn(H2O)6](2-Mepy)2(4-NO2bz)2·2H2O (1) and [Mn(H2O)6][Mn(2,3-PDCH)3]2 (2) (where, 2-Mepy = 2-methylpyridine, 4-NO2bz 4-nitrobenzoate, 2,3-PDC 2,3-pyridinedicarboxylate), have been synthesized characterized using elemental, spectroscopic (FT-IR electronic), TGA single-crystal X-ray diffraction analyses. Complex 1 is a co-crystal hydrate ...

Coordination effects have been considered through the most common interactions in crystal structures of fluoro compounds (C–H/F and F/F interactions). The supramolecular profile these is based on quantum-chemical calculations for assessment interaction strength electrostatic potential maps, which provide a qualitative insight into examined effect. aliphatic fluorides leads to an increase negati...