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Abundant asymmetric unit of the [FeBr₄]₂[py.H]₃Br magnetic molecule in the acetonitrile solvent was characterized via Debye function analysis (DFA) of the X-ray powder diffraction pattern from dilute solution. A diluted solution of the material in acetonitrile solvent has been prepared to reduce, as far as possible, the interaction between the molecular units. The X-ray diffraction from the sample was measured and Debye function simulations of three out of ten chemically plausible molecular units were observed to suitably comply with the experimental results. These three configurations were further optimized with first-principles method in the framework of density functional theory (DFT) and the most stable structure according to the calculated total energy is presented.

Molecular geometries of the 9,10-anthraquinone (AQ) and DNA bases (Adenine, Guanine, Cytosine, and Thymine) were optimized using B3LYP/6-31G** method. Properties of isolated intercalator (9,10-anthraquinone) and their stacking interactions with adenine ⋯ thymine (AT) and guanine ⋯ cytosine (GC) nucleic acid base pairs were investigated by means of DFTB method. DFTB method, an approximate version of the DFT method, was extended to cover London dispersion energy. AQ exhibits a large charge delocalization and it has no site with dominant charge. This intercalator has a large polarizability and is a good electron acceptor, while base pairs are good electron donors. B3LYP/6-31G** stabilization energies of intercalator ⋯ base pair complexes are large (-18.83 kcal/mol for AT ⋯ AQ and -15.69 kcal/mol for GC ⋯ AQ). It is concluded that, the dispersion energy predominantly contributes to the stability of intercalator ⋯ DNA base pair complexes. Any procedure which does not cover dispersion energy is thus not suitable for studying the process of intercalation. The results showed that AQ changes the structure of DNA on bond length, bond angle, torsion angle, and charges.

In this study, we present work on the physicochemical interaction between the anticancer drug molecule Emodin (ED) and DNA. Comprehending the physicochemical properties of this drug besides the mechanism by which it interacts with DNA should eventually permit the rational design of novel anticancer or antiviral drugs. The final purpose is the clarification of this novel class of drugs as potential pharmaceutical agents. The properties of the isolated intercalator ED and its stacking interactions with adenine⋯thymine (AT) and guanine⋯cytosine (GC) (nucleic acid base pairs) in face-to-face and face-to-back models were studied by means of the density functional tightbinding (DFTB) method. This method was an approximate version of the density functional theory (DFT) method and it includes London dispersion energy. The molecular modeling of the complex formed between ED and DNA indicated that this complex was capable of contributing to the formation of a constant intercalation site. The results exhibit that ED changes affect DNA structure with reference to bond lengths, bond angles, torsion angles, and charges.

Dichlorobis(L-proline) zinc(II) (DCBLPZ) is an excellent nonlinear optical (NLO) material because of its ability to exhibit high second harmonic generation and having significant optical transparency. In this work, electro-optical properties of the titled material has been thoroughly investigated by Hartree–Fock (HF) and Density functional theory using different basis sets in C1 symmetry. The calculated geometrical parametres and vibrational frequencies were found to be in good agreement with reported experimental results. Highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) studies were carried out to understand the intramolecular charge transfer within the molecule. Total dipole moment (${\mu }_{\mathrm{\text{tot}}}$), polarizability (${\alpha }_{\mathrm{\text{tot}}}$), anisotropy of polarizability ($\mathrm{\Delta }\alpha )$ and first hyperpolarizability (${\beta }_{\mathrm{\text{tot}}}$) values were calculated. The static first hyperpolarizability value is found to be six times higher than urea. Ultra violet-visible spectrum of DCBLPZ molecule was calculated by time-dependent density functional theory (TD-DFT) in gas phase using different functionals. The calculated value of absorption wavelength was found at 234nm using TD-B3LYP/$6\text{-}311++\mathrm{\text{G}}$* level of theory and was in good agreement with experimental value (230nm) than other applied methods. Our results give us flexibilty to predict about possible intramolecular charge transfer from both the chlorine atoms toward both the proline units through zinc atom in the studied metallic complex. The other important parametres such as frontier molecular orbital’s (FMO), global reactivity descriptors and molecular electrostatic potential have also been calculated and discussed.

Organic nonlinear optical co-crystals 2-aminopyrimidine benzoic acid (2APB) and 2-aminopyrimidine succinic acid (2APS) have been successfully grown by slow solvent evaporation method at room temperature. The structural characterization of the grown crystals was carried out by single crystal X-ray diffraction. Fourier transform infrared spectroscopy (FT-IR) and FT-Raman spectra of the grown crystals are recorded and the observed vibrational frequencies are assigned. The hybrid computational calculations are carried out by Hartree–Fock (HF) and density functional theory (DFT) (3-parameter, Lee-Yang-Parr (B3LYP)) methods with 6-311$++$G(d,p) basis sets and the corresponding results are tabulated. The geometrical parameters of the molecules also have been analyzed. The computed vibrational spectra were compared with experimental result which shows appreciable agreement. The chemical hardness, electronegativity, chemical potential and electrophilicity index were determined by highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) plot. The grown crystals were subjected to population analysis, thermal, linear and nonlinear optical studies of materials. The calculated second-order hyperpolarizability values of these materials are nearly two to four times that of urea.