Chemical bonding at the active site of hen egg-white lysozyme (HEWL) is analyzed on the basis of Bader's quantum theory of atoms in molecules [QTAIM; Bader (1994), Atoms in Molecules: A Quantum Theory. Oxford University Press] applied to electron-density maps derived from a multipole model. The observation is made that the atomic displacement parameters (ADPs) of HEWL at a temperature of 100 K ...

A theoretical study of the structural and electronic properties of the chloride ion and water molecules in the first hydration shell is presented. The calculations are performed on an ensemble of configurations obtained from molecular dynamics simulations of a single chloride ion in bulk water. The simulations utilize the polarizable AMOEBA force field for trajectory generation and MP2-level ca...

Numerous integral and local electron density’s topological parameters of significant metal-metal metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp* Ir) (Cp Ru)2 (μ3-H) (μ-H)3]1 = η5 -C5Me5), (Cp* -C5Me4Et) were calculated interpreted by using the quantum theory atoms molecules (QTAIM). The properties bond critical points such as delocalization indices δ (A, B), density...

the influence of cation-π interactions on the strength and nature of intramolecular o...h hydrogen bond has been investigated by quantum chemical calculations in orthohydroxy benzaldehyde (hba) compound. ab initio calculations have been performed at mp2/6-311++g** level of theory. vibrational frequencies and physical properties such as chemical potential and chemical hardness of these compounds...

the concept of resonance assisted hydrogen bond (rahb), which usually occurs in b diketons, has a remarkable role in chemistry. these molecules, which contain heteroatom particularly o and n, are species with biological interest in protein folding and dna pairing. therefore, the amplification of hydrogen bonds strength by substituents may be important in life sciences. in the current research, ...

“[µ3-2، 5-dioxyocyclohexylidene) -bis ((2-hydrido) -nonacarbonyl-triruthenium]” الدراسات الطوبولوجية لـمركب باستخدام نظرية QTAIM (نظرية الكم للذرات في الجزيئات) تم تشخيص المركب ضمن مستوى DFT حيث تتفق المتغيرات المقدرة مع السابقة للمعقدات المعدنية الانتقالية المماثلة أظهرت الدراسة لمكون الجسر الأساسي Ru3H2 وجود النقاط الحرجة للرابطة بين الذرات Ru(1), Ru(2),Ru(3) ونتيجة لتلك حساب مؤشر عدم التمركز...

The controlled oxidation reaction of L-selenocystine under neutral pH conditions affords selenocysteine seleninic acid (3-selenino-L-alanine) which is characterized also by means single-crystal X-ray diffraction. This technique shows that selenium forms three chalcogen bonds (ChBs), one them being outstandingly short. A survey derivatives in the Cambridge Structural Database (CSD) confirms C?Se...

Modified ANO-RCC basis sets are used to determine twelve molecular graphs of the Ehrenfest force for H2, CH4, CH2O, CH3NO, C2H2, C2H4, C3H3NO, N4H4, H2O, (H2O)2, (H2O)4 and (H2O)6. The molecular graphs include all types of topological critical points and a mix of bonding types is chosen to include sigma-, π- and hydrogen-bonding. We then compare a wide range of point properties: charge density,...

The quantum theory of atoms-in-molecules (QTAIM) in conjunction with the DFT/B3LYP/6-311++G(2d,2p) wave function are used to compute the atomic, bonded and non-bonded interactions, distributions of the charge density, ρ(r), and its Laplacian, ∇ρ(r), for the ground equilibrium structure of cytosine. The study has been further extended to include two conical intersection (CI) structures that unde...