Chloride Assisted Supramolecular Self-Assembly of Square-Pyramidal [Cu(imidazole)4(Cl)]+ Unit Involving C-H•••Cl, N-H•••Cl, p•••p, C-H•••p Interactions : A Structural, Spectral and Theoretical Investigation
نویسندگان
چکیده
منابع مشابه
Theoretical Investigation on Structural Properties of Ethylene Clusters (c 2 H 4 ) N (n ≤ 25)
Geometries of ethylene clusters (C 2 H 4) n in the range of n ≤ 25 are optimized with the intermolecular potential based on the ab initio calculations of the dimer. The heuristic method combined with geometrical perturbations is used for geometry optimization. Ethylene clusters do not take the icosahedral motif characteristic of some van der Waals molecular clusters. The structural evolution of...
متن کاملTheoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol
The kinetics of reaction between 4-methylaniline (1), dimethyl acetylenedicarboxylate (2) and formaldehyde (4) has been theoretically investigated to gain further insight into the reaction mechanism. The results of theoretical calculations were achieved using the ab initio method at the HF/6-311g (d, p) level of theory in gas phase. The mechanism of this reaction had 5 steps. Theoretical kineti...
متن کاملC-Cl Bond Fission, Hcl Elimination, And Secondary Radical Decomposition In The 193 Nm Photodissociation Of Allyl Chloride
The primary photodissociation dynamics of allyl chloride upon excitation at 193 nm is investigated in a crossed laser-molecular beam scattering apparatus. Tunable vacuum ultraviolet ~VUV! photoionization of the products provides a unique ability to learn about the secondary reaction products of the nascent photoproducts formed. The data show evidence for four significant primary reaction channe...
متن کاملThermodynamic behavior of FeCl3-H2O and HCl-FeCl3-H2O systems - A Pitzer Model at 25°C
Most of the speciation models of aqueous electrolyte systems are based on the “ion pairing and complexing approach”. They are only suitable for aqueous solutions with ionic strengths lower than about 1 eq.kgw . For highly saline solutions, an approach based on “specific-ion interactions” (the so-called “Pitzer approach”) provides much more accurate results. Various thermodynamic databases suppo...
متن کاملTheoretical investigation of the transition states leading to HCl elimination in 2-chloropropene
This paper describes ab initio electronic structure calculations on the planar transition states of 2-chloropropene leading to HCl elimination in the ground electronic state to form either propyne or allene as the cofragment. The calculations provide optimized geometries of the transition states for these two reaction channels, together with vibrational frequencies, barrier heights, and reactio...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Asian Journal of Chemistry
سال: 2014
ISSN: 0970-7077,0975-427X
DOI: 10.14233/ajchem.2014.16836