Tailoring the band-gap, optical and fluorescent properties of 3,5-diaminobenzoic acid via functionalization with chemical groups: A DFT study.

3,5-diaminobenzoic acid (3,5-DABA) with chemical formula CHNO was functionalized with CH-, OH-, NH- and NO- to obtain: CH-3,5 DABA, OH-3,5 DABA, NH-3,5DABA and NO-3,5DABA. These molecules were built with Gauss view 6.0 and their structural, spectroscopic, optoelectronic and molecular properties were investigated using density functional theory (DFT).

Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor.

The geometry, frontier molecular orbitals (FMOs), vibrational, NBO analysis, and molecular docking simulations of aflatoxins (B1, B2, M1, M2, G1, G2), zearalenone (ZEA) emodin (EMO), alternariol (AOH), alternariol monoethyl ether (AMME), and tenuazonic acid (TeA) mycotoxins have been extensively theoretically studied and discussed based on quantum density functional theory calculations using Gaussian 16 software package. The theoretical computation for the geometry optimization, NBOs, and the molecular docking interaction was conducted using Density Functional Theory with B3LYP/6-31+G(d,p), NBO program, and AutoDock Vina tools respectively. Charge delocalization patterns and second-order perturbation energies of the most interacting natural bond orbitals (NBOs) of these mycotoxins have also been computed and predicted.

Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study.

The inter-fragment interactions at various binding sites and the overall cluster stability of quinolone (QNOL), cinnoline (CNOL), quinazoline (QNAZ), and quinoxaline (QNOX) complexes with HO were studied using the density functional theory (DFT) approach. The adsorption and H-bond binding energies, and the energy decomposition mechanism was considered to determine the relative stabilization status of the studied clusters. Scanning tunneling microscopy (STM), natural bonding orbitals (NBO) and charge decomposition were studied to expose the electronic distribution and interaction between fragments.

Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study.

This study explains the vibration and interaction of p-xylene and effect of three elements (fluorine, chlorine and bromine) of the halogen family substitution on it. Basic chemistry of four, compounds p-xylene (PX); 3,6-diflouro-p-xylene (DFPX); 3,6-dichloro-p-xylene (DCPX) and 3,6-dibromo-p-xylene (DBPX) has been explained extensively using theoretical approach. Vibrational energy distribution analysis (VEDA) software was used to study the potential energy distribution (PED) analysis, bond length, bond angles and dihedral angles of PX, DFPX, DCPX, DBPX after optimization with GAUSSIAN 09 software.