In the present work, an extensive theoretical calculation study on Histidine-Histidine dipeptide in gas phase is done by using DFT method with Gaussian 98 program. Through investigations on the molecular geometries of this molecule it is found that there is six rings in the molecules not two rings. The presence of four intramolecular hydrogen bonds is responsible for the formation of additional...

In this paper, density functional theory (DFT) study was applied to the absorption of BMSF-BENZ ((4-bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3 (methylsulfonyl)phenyl]methyl)}-2-[4-(propane-2)) yl)phenyl]-1H-1,3-benzothiazole) used for treatment Osteoporosis, on surfaces two types nanocages Zn12O12 and Al12P12. The results showed that interaction with highly exothermic, indicating high chemical ad...

Herein, a theoretical study on the stability of some vic-dioxime complexes of Ni(II), Pd(II) and Pt(II) in gas and aqueous phases is reported. The DFT/M06/SDD and DFT/M06/6-31G+(d,p) levels of theory were adopted for the metal ions and for every other element respectively. Structural analyses of investigated complexes have revealed square planar geometries stabilized by two O–H⋯Cl hydrogen bond...

The electronic structure and spectroscopic properties of a series of rhenium(I) terpyridine complexes were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods. The influence of different substituent groups on the optical and electronic properties of Re(I) terpyridine complexes has also been explored. The reorganization energy calculat...

The understanding of the conformational behavior of amino acids and their derivatives is a challenging task. Here, the conformational analysis of esterified and N-acetylated derivatives of L-methionine and L-cysteine using a combination of 1H NMR and electronic structure calculations is reported. The geometries and energies of the most stable conformers in isolated phase and taking into account...

A library of unsymmetrical SCN pincer palladacycles, [ClPd{2-pyr-6-(RSCH2)C6H3}], R = Et, Pr, Ph, p-MePh, and p-MeOPh, pyr = pyridine, has been synthesized via C–H bond activation, and used, along with PCN and N’CN unsymmetrical pincer palladacycles previously synthesized by the authors, to determine the extent to which the trans influence is exhibited in unsymmetrical pincer palladacycles. The...

We use the newly introduced spanning stress tensor trajectory $U_{\sigma}$-space construction within next generation quantum theory of atoms in molecules (NG-QTAIM) for a chirality investigation singly and doubly substituted ethane with halogen substituents: F, Cl, Br. A lack achiral character was discovered ethane. The resultant axial bond critical point (BCP) sliding responded more strongly t...

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...