Complex hydrogen bonded cations. The imdazole/imidazolium complex cation
نویسندگان
چکیده
منابع مشابه
Unique hydrogen-bonded complex of hydronium and hydroxide ions.
H3 O(+) and OH(-) , formed by the self-ionization of two coordinating water molecules during the crystal growing of a host molecule [1,3,5-tris(hydroxymethyl)2,4,6-triethylbenzene (1)], could be effectively stabilized by hydrogen-bonding interactions with the preorganized hydroxy groups of three molecules of 1. The binding motifs observed in the complex (1)3 ⋅H3 O(+) ⋅HO(-) show remarkable simi...
متن کاملRationalizing the Strength of Hydrogen-Bonded of Molybdate-Phosphonic acid Complex (1:2): Density Functional Theory Studies
The relative stability of hydrogen-bonded of Molybdate-Phosphonic Acid (MPA) complex (1:2) ingas phase has been carried out using Density Functional Theory (DFT) methods. The methods are usedfor calculations are B3LYP, BP86 and B3PW91 that have been studied in two series of basis sets: D95**and 6-31+G(d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphorus. Predictedhydrogen-bond geom...
متن کاملSecondary Interaction Contribution in Hydrogen-Bonded Complex: Theoretical Model Study in Hydrogen Fluoride Trimer
The secondary interaction contribution in complexation via multiple hydrogen bonds was estimated using model complexes. Based on the results of hydrogen fluoride complexes, proton donor (D) proton acceptor (A) type secondary interaction was attractive, and the total stabilization energy should be increased about 2535%, based on hydrogen bond interaction, by the D-A type secondary interaction. T...
متن کاملSpeci cation and Veri cation of Complex
This paper applies duration calculus to the speciication and ver-iication of a complex robotics task: Fingers grasping an object. We present a model of the relevant features of the mechanical design and provide a speciication for sensors, actuators and a controller. Requirements are then speciied in an assumption commitment style, and it is checked through calculation that the design satisses t...
متن کاملPhotochemistry of hydrogen-bonded aromatic pairs: Quantum dynamical calculations for the pyrrole-pyridine complex.
The photochemical dynamics of the pyrrole-pyridine hydrogen-bonded complex has been investigated with computational methods. In this system, a highly polar charge-transfer state of (1)pipi* character drives the proton transfer from pyrrole to pyridine, leading to a conical intersection of S(1) and S(0) energy surfaces. A two-sheeted potential-energy surface including 39 in-plane nuclear degrees...
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: Canadian Journal of Chemistry
سال: 1976
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v76-349