The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...

We present a new method for generating global or semiglobal potential energy surfaces in the presence of an electrostatic potential; the new method can be used to model chemical reactions in solution or in an enzyme, nanocavity, or other chemical environment. The method extends the multiconfiguration molecular mechanics method so that the energy depends on the electrostatic potential at each at...

a quantum chemical investigation was carried out to study the properties of intermolecular f•••f, br•••br and br•••o interactions in crystalline 1-bromo-2,3,5,6-tetrafluoro-nitrobenzene (bfnb). this system was selected to mimic the halogen-halogen as well as halogen bonding interactions found within crystal structures as well as within biological systems. we found that fluorine atoms have weak ...

influence of aluminum, gallium, indium- doping on the boron-nitride nanotubes (bnnts) investigated with density functional theory (dft) and hartreefock (hf) methods. for this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (giao) approch. in the following, structural parameter values, electrostatic potential, thermodynamic parameters,...

Electrostatic potentials and average local ionization energies on the molecular surfaces of 19 phenols, 17 benzoic acids and their respective conjugate bases were computed at the HF/STO-5G(d)//B3LYP/6311G(d,p) level. Good correlations were found between pKas and the VS,max values of the neutral acids and the VS,min and IS;min of the conjugate bases for both sets of molecules. VS,max is the most...

This paper presents the results of DFTanalysis and electron-structural coordination properties, boundary molecular orbitals descriptors global reactivity various forms glutamine, using quantum-chemical calculation.For MEP was calculated DFT/B3LYP program, basis 6-311G++(d,p) surface electrostatic potential constructed

objective(s): carbon nanotube (cnt) has been widely applied at molecular and cellular levels due to its exceptional properties. studies based on conjugation of cnts with biological molecules indicated that biological activity is preserved. polyethylenimine (pei) is explored in designing novel gene delivery vectors due to its ability to condense plasmid dna through electrostatic attraction. in t...

The use of carbon nanotubes for field effect nanoelectronic devices, which has been recently demonstrated, motivates further studies of electrochemical and chemical analogues of nanotube molecular transistors. However, chemical gating is not applicable for modern electronics due to its slow response. Herein we propose a novel molecular electronic device: Nanotube LightControlled Switch (NLCS). ...