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...

This study focuses on RR, SS and RS medetomidine (MM) and inclusion of several achiral acids to distinguish which acid can help conglomerate formation instead of crystallizating racemic mixtures by defining the low-lying energy of their structures. Favorable orientation of acids was determined in interaction with the MM enantiomers after optimization. The most noticeable interactions include hy...

New heterometallic hydride complexes that involve the addition of {Mg−H} and {Zn−H} bonds to group 10 transition metals (Pd, Pt) are reported. The side-on coordination a single Pd forms well-defined σ-complex. In contrast, three or Pt results in formation planar with subtly different geometries. We compare their structures through experiment (X-ray diffraction, neutron multinuclear NMR), comput...

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...

This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals two ?-hydroxycarboxylic acids. The interaction glycolic acid (H2ga) or d,l-mandelic (H2ma) resulted in formation salts composition (inh)·(H2ga) (1) and [Hinh]+[Hma]–·(H2ma) (2) when reacted isoniazid. An N?-(propan-2-ylidene)isonicotinic hydrazide hemihydrate, (pinh)·1/2(H2O) (3), was also prepared by ...