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Molecule Complex

The reactants and products are at the two ends of the curve. The transition structure for the reaction connects two minima. These minima are two ion-molecule complexes, intermediate species through which the reaction proceeds. [Pg.208]

Fig, 11. Diagrammatic representation of a planar intercalating guest molecule complexed between adjacent base pairs of the double helical DNA host structure. The base pairs and intercalator are represented by stippled rods. Note the increased base pair separation caused by complexation with the guest. [Pg.173]

B. Thermochemistry of Ion-Molecule Complexes and Specifically Ion-Hydrates Obtained from Equilibrium Determinations... [Pg.290]

FeP-02). (b) Optimized structure of the full heme b molecule complexed with oxygen (heme-02). [Pg.82]

The nucleophilic attack of azide on 76b was also modeled at the pBP/DN //HF/ 6-31G level (Table 10, Fig. 23).44 In the gas phase the transition state is preceded by an ion-molecule complex (Fig. 23a) which is at a minimum on the reaction coordinate and in which the azide anion is 3.7 A from the amide nitrogen, and approaching the axis of the formyloxy-nitrogen (Nl-09) bond but in which the azide possesses all the anionic charge. [Pg.84]

IPEC or hydrogen-bonded complexes may form not only between mutually interacting polymer blocks but also between a polymer block and low-MW molecules. Complexes between surfactants and block copolymers have been investigated for the formation of micelles. As illustrated by the work of Ikkala and coworkers [313], one of the major interests of these systems is that they combine two different-length scales of supramolecular organizations, i.e., the nanometer-scale organization of the (liquid) crystalline surfactant molecules and the ten-nanometer scale relative to block copolymers. This gives rise to the so-called hierarchical systems. The field of (block)... [Pg.133]

Block copolymer/low-MW-molecule complexes were also examined in organic solvents, as recently exemplified by the works of Jiang and coworkers [319,320]. These authors investigated mixtures of PS-P4VP copolymers with various low-MW molecules including perfluorooctanoic acid and formic acid. Such molecules are expected to form hydrogen-bonded complexes with 4VP units in organic solvents such as chloroform. This further resulted in the formation of vesicles. [Pg.134]

Dimensional Calculation of Intermolecular States in Molecular-Large Molecule Complexes by Filter Diagonalization Benzene-H20. [Pg.345]

B3LYP predicts a negative overall barrier if X = Y = Cl (i.e. a barrier between the entry and exit ion-molecule complexes that lies below the entrance channel). Adamo and Barone [79] demonstrated that their new mPWlPW91 (modified Perdew-Wang) functional at least yields the correct sign for this problem. [Pg.58]

In general, electrostatic theory is not able to reproduce correct energy surfaces as a whole since the compensation of errors mentioned above holds only around the energy minima (see p. 25). Furthermore, the various spectral data, especially IR, RAMAN and NMR results, which became accessible during the last ten years cannot be interpreted at all by electrostatic models. Many theoreticians feel, therefore, that there is a need for more accurate calculations on ion-molecule complexes based upon quantum mechanics. [Pg.16]

In semiempirical calculations variational principle itself is manipulated, or to give another interpretation, the molecular Hamiltonian is modified in order to save computation time. Two semiempirical methods differing in the concept and the degree of sophistication have been applied frequently to ion-molecule complexes and therefore will be mentioned briefly. [Pg.16]

In order to see whether this kind of intermolecular energy partitioning also works well in ion-molecule complexes, and to study basis set effects on the results, we performed a number of calculations on Li+... OH2 91h The numerical values obtained are shown in Table 3. To facilitate comparison the geometry of the water molecule was frozen at the experimental values and the intermolecular distance was fixed to i ou, = 3.4 a. 1. u. 1.8 A, which is very near to the equilibrium value. [Pg.27]


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See also in sourсe #XX -- [ Pg.117 , Pg.118 , Pg.119 , Pg.120 , Pg.121 , Pg.122 , Pg.123 , Pg.124 ]

See also in sourсe #XX -- [ Pg.6 ]

See also in sourсe #XX -- [ Pg.6 ]

See also in sourсe #XX -- [ Pg.294 ]




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A Theoretical Approach to Ion-Molecule Complexation

Adsorption of large and complex molecules

Alkyl complexes small molecule insertion

Ammine complexes Complex species that contain ammonia molecules bonded

Atom-molecule complex mechanism

Atom-molecule complexes

Atom-molecule complexes anisotropic interactions

Atoms vs. Molecules and Complex Ions

Benzene complexes, hydrocarbon molecules

Bond-line structures complex molecules

Bonding in complex molecules

Bonding in molecules and complexes

Calixarenes neutral molecules complexation

Carotenoid molecules light harvesting complexes

Chemical topology topologically complex molecules, formation

Chemisorption complex molecules

Chiral recognition molecule complex

Clay complexes neutral organic molecules

Complex formation container molecules

Complex molecules, chemisorption hydrocarbons

Complex molecules, chemisorption water

Complex molecules, diffusion

Complex molecules, identification

Complex molecules, reactions

Complex molecules, synthesis chemistry

Complex molecules, synthesis properties

Complex protein molecules

Complex-coordinate coupled-channel molecules

Complexation with Small Molecules

Complexes molecule synthesis

Complexing, small molecule

Complexity of molecules

Compounds containing Organic Molecules or Complex Ions

Construction of complex, polycyclic molecule

Container Molecules Host Systems and Complex Types

Coordination spheres. complexes small molecule conversion

Cyanide-bridged complexes single molecule magnetism

Electronic structure of complex molecules

Epoxides in Complex Molecule Synthesis

Functional groups in complex organic molecules

Geometries lead small molecule complexes

Highly complex molecules

Highly complex molecules synthesis

Histocompatibility Complex Molecules

Hybrid Orbitals Bonding in Complex Molecules

Hydrogen fluoride Complex with water molecule

Hydrogen molecule, photoinduced complexes

Hydrogen-bonded molecules complex permittivity

Inclusion Complexes Between Polymers and Cyclic Molecules Surface Activity

Inclusion complexes with organic molecules

Infrared spectra of complex molecules

Inner-sphere complexes, without water molecules

Interlocked molecules complex catenanes

Intermolecular complexes, group 13 molecules

Ion-molecule collision complexes

Ion-molecule complex

Ionic Molecules Containing Complex Ions

Iron complexes fluxional molecules

Isomerization complex molecules

Lon-molecule complex

Major histocompatibility complex (MHC class I molecule

Major histocompatibility complex (MHC class II molecule

Major histocompatibility complex MHC) molecules

Major histocompatibility complex class I molecules

Major histocompatibility complex class II molecules

Major histocompatibility complex costimulatory molecule expression

Major histocompatibility complex human leukocyte antigen molecules

Major histocompatibility complex molecule

Metal Complexation with Biological Molecules

Metal complexes, the nucleophilicity of towards organic molecules

Metal molecule complexes

Metallo-complexes porphyrins molecules

Methods in the Construction of Complex Molecules

Molecule activated complex

Molecules classical complex rotation

Molecules complex boundary condition

Molecules metal-cluster halogen complexes

Molecules, complex polyatomic, rotation

Molecules, complex quantum number

Molecules, complex vibration

More Complex Molecules

More Complex Molecules Contain Polar Bonds and Still Be Nonpolar

More Complex Polyatomic Molecules

Neutral molecule complexation

Nitrosyl complexes small molecule conversion

Nuclear magnetic resonance complex molecules

Nucleophilicity of metal complexes towards organic molecules

Open-shell transition-metal complexe molecules

Organic complexing molecules

Palladium complex organic molecules synthesi

Platinum electrodes complex molecules

Polymer/salt complexes polar molecule addition

Protamine complexes with other molecules

Protein-Small Molecule Complexes

Protein-small molecule interactions/ complexes

Proton Tautomerism in Systems of Increasing Complexity Examples from Organic Molecules to Enzymes

Radical-molecule complexes

Rydberg states complex molecules

Skeletal Rearrangements of More Complex Molecules

Small Molecules in Self-Crystals and Protein-Carbohydrate Complexes

Small molecule complexes

Small molecule complexes crystal structures

Small molecule complexes donor groups

Small molecule complexes electron pairs

Small molecule conversion, complexes

Small molecules complexation

Solid State Complexes with Neutral Molecules

Solution Complexes with Neutral Molecules

Solvent molecules, cyanide-bridged complexes

Specific Complexation of R3Si by Nucleophilic Solvent Molecules

Spin theory, complex molecules

Starch complexes with organic molecules

Supramolecular Complexes of Polymers Bearing Cyclodextrin Moieties with Guest Molecules

The Infra-red Spectra of Complex Molecules

The Reactivity of Transition Metal Complexes with Small Molecules

The Structural Complexity of Organic Molecules

Thermal Stability of Complex Gaseous Molecules

Topologically complex molecules

Topologically complex molecules, formation

Transition metal complexes reactivity with small molecules

Transitions in complex molecules

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