A theoretical investigation of mono-methyl derivatives closo-borate anions the general form [BnHnCH3]2– (n = 6, 10, 12) and monocarboranes [HCBnHnCH3]− 5, 9, 11) was carried out. An analysis main bonding descriptors exo-polyhedral B–C bonds performed using QTAIM (quantum theory “Atoms in Molecules”), ELF (electron localisation function), NBOs (natural bond orbitals) analyses several other appro...

Abstract Reactions of the potassium alumanyl derivative, [K{Al(SiN Dipp )}] 2 (SiN ={CH SiMe NDipp} ), with white phosphorus result in two electron reduction to provide controlled access species containing (P 4 ) 2− dianion. Two examples have been crystallographically characterized, a monomeric derivative which cation is encapsulated by 18‐crown‐6 (18‐cr‐6) and 1‐dimensional polymeric isolated ...

The anilide compound named (Z)-4-(2-methoxy-4-nitrophenyl)amino)-4-oxobut-2-enoic acid (MAOA) has been synthesized by the chemical reaction of 2-methoxy-4-nitroaniline and maleic anhydride in ethyl acetate. was characterized elemental analysis, FT-IR UV-Vis spectroscopy, TGA/DSC technique. Furthermore, crystal structure analyzed single X-ray diffraction (SC XRD) supramolecular assembly MAOA ter...

The synthesis of 7-substituted 7-deazaguanine and 7-deazaadenine ribonucleosides 1-2, the incorporation of 3a-d into oligonucleotides, and the stability of the corresponding duplexes and base discrimination are described. The pKa values of 3-4 are determined.

In this work, we describe the successful preparation of a series cocrystals modified nucleobase 1-ethyluracil with different coformers in 1:1 or 2:1 (nucleobase:coformer) ratio including urea (URE) some compounds containing carboxylic and hydroxyl groups such as l-malic acid (MAL), l-tartaric (TAR), 2-hydroxybenzoic (SAL), 4-hydroxybenzoic (4HB), 2,4-dihydroxybenzoic (DHB). The influence substi...

Intermolecular interactions of different configurations in the HOClO3···CO and HOClO3···H2O dyad and CO···HOClO3···H2O triad systems have been studied at MP2/6-311++G(2d,2p) computational level. Molecular geometries, binding energies, cooperative energies, many-body interaction energies, and Energy Decomposition Analysis (EDA) were eval...

In this study the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91method in gas and solvent phases. The solvent effect was examined by the self-consistent reaction fieldtheory (SCRF) based on Polarizable Continuum Model (PCM). The selected solvents were chloroform,chlorobenzene, bromoethane, dimethyldisulfide, and dichloroethane. The solvent ...

h6-benzne, h6-garphyne) was studied with MPW1PW91 quantum chemical computations. Quantumtheory of atoms in molecules (QTAIM) was applied to elucidate these complexes Cr-CO bonds. Theellipticity (e) and h values of the Cr-CO bonds were calculated. The amount of pp-dp back-donation ofCr-CO bonds were illustrated by calculation of the magnitude of the quadrupole polarization of c...

In this article, theoretical studies on the selective complexation of the halide ions (F¯, Cl¯ and Br¯) and ion pairs (Na+F¯, Na+Cl¯ and Na+Br¯) with the cyclic nano-hexapeptide (CP) composed of L-proline have been performed in the gas phase. In order to calculate the dispersion interaction energies of the CP and ions, DFT-D3 calculations at the M05-2X-D3/6-31G(d) level was employed. Based on t...