Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Bond calculations

The IT net charges and p -bond calculated by the PPP tt and cu methods (123) are collected in Table 1-13, and the qualitative variations of both quantities are reported in Table 1-14. [Pg.43]

A comparison between the values of the acidity of ethynylpyrazoles and the energies of heterocyclic cleavage of the C—H bond calculated by the CNDO-2 method (75KGS821) has revealed a correlation between these values (Fig. 2). [Pg.75]

Bond Energies and the Relative Electronegativity of Atoms.—In Table II there are collected the energies of single bonds obtained in the preceding sections. One additional value, obtained by a method to be described later, is also included 1.44 v. e. for N N. Under each bond energy is given the value for a normal covalent bond, calculated from additivity, and below that the difference A. It is seen that A is positive in twenty of the twenty-one cases. The exception, C I, may be due to experimental error, and be not real. [Pg.321]

Typical bond Calculated bond length No. of classical structures Bone order Interpretation of bond Bond Environment... [Pg.451]

Abraham, M. H., Ibrahim, A., Zissimos, A. M., Zhao, Y. H., Comer, J. E., Reynolds, D. Application of hydrogen bonding calculations in property based dmg design. Drug Discov. Today 2002, 7, 1056-1063. [Pg.329]

Raimondi, M., Campion, W. and Karplus, M. (1977) Convergence of the valence bond calculations... [Pg.124]

Table 7.12 lists the theoretical BDEs of the (CO)4Fe-ER bonds calculated at the BP86/II and BP86/TZP levels of theory. The calculations predict the following trend of the bond strengths of the ligands EMe EPh > EN(SiH )2 > ECp. The BP86/TZP values suggest for... [Pg.216]

Chemical Bonding. From the above calculations, it is clear that information on chemical bonding of Te compounds can be inferred from the associated quadrupole splitting data. We have neglected the ionic character of the Te bonds in tellurium. However, this parameter may need to be included in bonding calculations of Te compounds as is done, for example, in the Townes and Dailey approximation. [Pg.153]

Figure 3. Potential energy arising from rotation in 1 about the anomeric C-0 bond, calculated by the RAMM program with fixed (squares), random (stars) and relaxed (rhombuses) orientations of pendant groups. Figure 3. Potential energy arising from rotation in 1 about the anomeric C-0 bond, calculated by the RAMM program with fixed (squares), random (stars) and relaxed (rhombuses) orientations of pendant groups.
We discuss all of the key features of our current CASVB methodology for modem valence bond calculations on ground and excited states. The CASVB strategy may be used to generate compact representations of CASSCF wavefunctions or, alternatively, to perform the fully-variational optimization of various general types ofVB wavefunction. We report also a new application, namely to the fourteen % electrons of a planar dimethylenecyclobu-tadiene chain with three rings. [Pg.303]

An Overview of the CASVB Approach to Modem Valence Bond Calculations... [Pg.305]


See other pages where Bond calculations is mentioned: [Pg.339]    [Pg.490]    [Pg.665]    [Pg.35]    [Pg.22]    [Pg.50]    [Pg.542]    [Pg.205]    [Pg.354]    [Pg.70]    [Pg.428]    [Pg.335]    [Pg.178]    [Pg.223]    [Pg.542]    [Pg.68]    [Pg.179]    [Pg.38]    [Pg.776]    [Pg.225]    [Pg.297]    [Pg.81]    [Pg.275]    [Pg.262]    [Pg.1152]    [Pg.1237]    [Pg.122]    [Pg.156]    [Pg.183]    [Pg.155]    [Pg.303]    [Pg.307]    [Pg.309]   
See also in sourсe #XX -- [ Pg.247 ]




SEARCH



1.2.5- Oxadiazole-2-oxides, calculated bond

1.2.5- Oxadiazole-2-oxides, calculated bond tautomerisation

1.2.5- Trinitroimidazole, calculated bond

2 -ylidene, calculated bond lengths

2- imidazole, calculations on intramolecular hydrogen bonding

Ab initio calculations bonding

Accrued interest calculated when bond traded

Adsorption Bond Energy Calculation

Alkali metal halide dimers calculation of equilibrium bond distances and dissociation energies

Amsterdam density function calculation bonding

Appearance potential, calculating bond

Appearance potential, calculating bond enthalpy from

Benzene valence bond calculation

Bond Calculations and Their Applications to Medium-Sized Conjugated Hydrocarbons

Bond Valence Sum Calculations

Bond calculated

Bond calculated

Bond calculators

Bond dipole moment calculation

Bond dissociation energy enthalpy change calculation from

Bond energies calculation

Bond energies quantum chemical calculations

Bond energies theoretical calculations

Bond enthalpies calculation

Bond increment calculation

Bond length calculation

Bond length theoretical calculation

Bond lengths calculated

Bond order calculation

Bond strength calculations

Bond, dative calculation

Bonding Htickel calculations

Bonding MO calculations

Bonding band structure calculations

Bonding description molecular orbital calculations

Bonding energies, B3LYP calculations

Bonding extended Huckel calculations

Bonding orbital calculation

Bonds accrued interest calculation

Broken bond model calculation

Broken-bond calculations

Calculated H-bonding descriptors

Calculated Hydrogen-Bonding Descriptors

Calculated bond angles

Calculated bond energies

Calculated bond strengths

Calculating Hydrogen-Bond Geometries

Calculating properties of chemical bonding

Calculation of bond energies

Calculation of the M-X bond distance in crystalline alkali metal halides

Calculations bond distances

Calculations, bond dissociation energie

Chemical property bonding calculations

Covalent bonds quantum mechanical calculation

Do Your Own Valence Bond Calculations—A Practical Guide

Edge bond orders, calculated

Electron pair-bond calculations

Electronic structure calculations water bonds

Empirical force field calculations, hydrogen bonding

Empirical valence bond calculation

Enthalpy change calculation from bond dissociation

Enthalpy change, calculation using bond energies

Experimental and calculated bond

Generalized valence bond calculations

Homolytic bond dissociation energies calculating

Homolytic bond energy calculation

Huckel calculations bonding

Huckel calculations bonding analysis

Hydrogen bond probability calculation

Hydrogen bonds calculations

Hydrogen bonds electronic structure calculations

Hydrogen bonds theoretical calculation

Hydrogen-bonded molecules calculation protocol

Metal-carbon bond enthalpies, calculated

Natural bond order calculations

Potential energy surfaces, calculation generalized valence bond

Quantum chemical calculations bond rotations

Quantum-mechanical calculations boron bonding

Relationship with bond-order calculations

Skeletal bond orders, calculated

Software for the Design and Calculation of Bonded Joints

Spin coupled valence bond theory calculations

Strength, Calculation and Testing of Bonded Joints

Stress Calculations for Bonded Joints

Theoretical Aspects of Metal-Dihydrogen Bonding and Calculational Methodologies

Theoretical Calculations of Hydrogen-Bond Geometries

Theoretical methods chemical property bonding calculations

Using Bond Energies to Calculate

Using Bond Energies to Calculate AH

Valence Bond Calculations of Diabatic States and Resonance Energies

Valence bond calculations

Valence bond calculations, spin-coupled

Validation of Calculated Bond Strengths in CH3OOH and

Weak hydrogen bonds theoretical calculation

Zero-coupon bonds calculating yields

© 2024 chempedia.info