STERIC keyword

To perform NBO steric analysis, simply include the STERIC keyword in the NBO keylist. The hrst output section produces a tabulation of steric exchange energy contributions for each occupied NEMO, dE(i) ] and... [Pg.137]

Keywords stereoelectronic effects, steric effects, alkadienes, cycloalkadienes... [Pg.302]

Keywords Smectic liquid crystals, Molecular conformations, polar and steric frustrations, Polyphilic and perfluorinated mesogens. X-ray diffraction... [Pg.199]

Keywords it-Facial selectivity, a/ir Interaction, CH/ir Interaction, Ciplak effect, Diels-AIder reaction, Electrostatic interaction, Orbital mixing rule. Orbital phase environment, Secondary orbital interaction, Steric repulsion, Torsional control... [Pg.183]

Keywords l-Aryl-l//-phospholcs Aromaticity Reactions Sterically demanding P-substituent Synthesis... [Pg.149]

Keywords Allylic Alkylation m Asymmetric Catalysis m C2-Symmetry m De-symmetrization m Electronic Differentiation m Heck Reaction m Hydrogenations m Metal Complexes m Modular Design m P,N-Ligands m Steric Differentiation m Respective Control... [Pg.89]

Keywords Silane ester silanol hydrolysis condensation surfaces kinetics mechanisms catalysis steric polar functionality Taft Brensted. [Pg.119]

Keywords fluorinated silane, transfer reagent, nucleophilic substitution, steric hindrance... [Pg.508]

Keywords Silanols / Structure / Synthesis / Silanone / Steric Hindrance... [Pg.369]

Keywords Aryllithiuiti Compounds / Chelating Substituents / Highly Coordinated Silicon Compounds / Sterically Hindered Silicon Centers... [Pg.418]

Keywords Conformational profile Steric effect E2 reaction Elcb reaction Anomeric effect Mutarotation Acetal hydrolysis Acetal formation Carbonyl oxygen exchange in esters Ozonation of acetals Orthoester and hydrolysis Numerical value of anomeric effect Relative energy of acetals 1,4-elimination Mono and dithoacetals Mono and diazaacetals... [Pg.1]

Keywords Oxide Powder Synthesis/Organic Steric Entrapment/Doped Lanthanum... [Pg.381]

Keywords Agostic interaction Weak interaction Bond activation Computational studies DFT QM/MM calculations Molecular orbitals Topological analysis Steric effects... [Pg.1]

Keywords Molecular States / Photoelectron Spectroscopy / EPR Spectroscopy / Radical Anions and Cations / Sterically Overcrowded Molecules / DFT Calculations / Long-Range Interactions... [Pg.37]

Keywords Antioxidants, dehydrating agents, PBT, PET, phosphate stabilizers, phosphite antioxidants, stabilizers, sterically hindered carbodi-imides, sterically hindered phenols, thermal degradation, thermo-oxidative degradation, thermo-oxidative stability. [Pg.107]

Keywords Microgels Colloids Colloid polymer mixtnres Re-entrant melting Glass transition dynamics Rheology MicroChannel flow Atom transfer radical polymerization (ATRP) Core-shell structures Sterical stabilization Fluoro-acrylates... [Pg.244]

Keywords Basic concepts Band theory Electronic effects Electronegativity Steric effects... [Pg.63]

Each program module is in turn related to a particular subsection and key word(s) of Section B, such as default NPA/NBO analysis (Section B-2), NRT analysis (Section B-72), STERIC analysis (Section B-lOO), and so forth. For any particular subroutine or function of the NBO program, you can look up its index entry under SUBROUTINE or FUNCTION and find its detailed description in Section C of the NBO Manual. At the beginning of each keyword subsection in Section B, you will generally find an original literature citation that describes the underlying NBO algorithm and... [Pg.298]

Keywords Bond Bond valence Bond valence theory Bonding geometry Bonding strength Lewis acids and base strengths Lone pairs Steric effects Structure prediction... [Pg.19]